tert-butyl N-[3-[(5-amino-6-chloropyrimidin-4-yl)amino]propyl]carbamate;tert-butyl N-(3-aminopropyl)carbamate;tert-butyl N-[3-(6-chloropurin-9-yl)propyl]carbamate;3-(chloromethyl)-2,7,8-trimethylchromen-4-one;3-(6-chloropurin-9-yl)propan-1-amine;3-(6-chloropurin-9-yl)-N-(pyridin-4-ylmethyl)propan-1-amine;4,6-dichloropyrimidin-5-amine;pyridine-4-carbaldehyde

C78H102Cl7N27O9 — CID 167549039

IUPACtert-butyl N-[3-[(5-amino-6-chloropyrimidin-4-yl)amino]propyl]carbamate;tert-butyl N-(3-aminopropyl)carbamate;tert-butyl N-[3-(6-chloropurin-9-yl)propyl]carbamate;3-(chloromethyl)-2,7,8-trimethylchromen-4-one;3-(6-chloropurin-9-yl)propan-1-amine;3-(6-chloropurin-9-yl)-N-(pyridin-4-ylmethyl)propan-1-amine;4,6-dichloropyrimidin-5-amine;pyridine-4-carbaldehyde
SMILESCC(C)(C)OC(=O)NCCCN.CC(C)(C)OC(=O)NCCCNc1ncnc(Cl)c1N.CC(C)(C)OC(=O)NCCCn1cnc2c(Cl)ncnc21.Cc1ccc2c(=O)c(CCl)c(C)oc2c1C.Clc1ncnc2c1ncn2CCCNCc1ccncc1.NCCCn1cnc2c(Cl)ncnc21.Nc1c(Cl)ncnc1Cl.O=Cc1ccncc1
InChIInChI=1S/C14H15ClN6.C13H18ClN5O2.C13H13ClO2.C12H20ClN5O2.C8H10ClN5.C8H18N2O2.C6H5NO.C4H3Cl2N3/c15-13-12-14(19-9-18-13)21(10-20-12)7-1-4-17-8-11-2-5-16-6-3-11;1-13(2,3)21-12(20)15-5-4-6-19-8-18-9-10(14)16-7-17-11(9)19;1-7-4-5-10-12(15)11(6-14)9(3)16-13(10)8(7)2;1-12(2,3)20-11(19)16-6-4-5-15-10-8(14)9(13)17-7-18-10;9-7-6-8(12-4-11-7)14(5-13-6)3-1-2-10;1-8(2,3)12-7(11)10-6-4-5-9;8-5-6-1-3-7-4-2-6;5-3-2(7)4(6)9-1-8-3/h2-3,5-6,9-10,17H,1,4,7-8H2;7-8H,4-6H2,1-3H3,(H,15,20);4-5H,6H2,1-3H3;7H,4-6,14H2,1-3H3,(H,16,19)(H,15,17,18);4-5H,1-3,10H2;4-6,9H2,1-3H3,(H,10,11);1-5H;1H,7H2
InChIKeyCECZNRJBLJKIKK-UHFFFAOYSA-N
MW1810.02 g/mol
LogP13.89
Rot. Bonds23

About tert-butyl N-[3-[(5-amino-6-chloropyrimidin-4-yl)amino]propyl]carbamate;tert-butyl N-(3-aminopropyl)carbamate;tert-butyl N-[3-(6-chloropurin-9-yl)propyl]carbamate;3-(chloromethyl)-2,7,8-trimethylchromen-4-one;3-(6-chloropurin-9-yl)propan-1-amine;3-(6-chloropurin-9-yl)-N-(pyridin-4-ylmethyl)propan-1-amine;4,6-dichloropyrimidin-5-amine;pyridine-4-carbaldehyde

tert-butyl N-[3-[(5-amino-6-chloropyrimidin-4-yl)amino]propyl]carbamate;tert-butyl N-(3-aminopropyl)carbamate;tert-butyl N-[3-(6-chloropurin-9-yl)propyl]carbamate;3-(chloromethyl)-2,7,8-trimethylchromen-4-one;3-(6-chloropurin-9-yl)propan-1-amine;3-(6-chloropurin-9-yl)-N-(pyridin-4-ylmethyl)propan-1-amine;4,6-dichloropyrimidin-5-amine;pyridine-4-carbaldehyde (PubChem CID 167549039) has the molecular formula C78H102Cl7N27O9 and a molecular weight of 1810.02 g/mol. Its IUPAC name is tert-butyl N-[3-[(5-amino-6-chloropyrimidin-4-yl)amino]propyl]carbamate;tert-butyl N-(3-aminopropyl)carbamate;tert-butyl N-[3-(6-chloropurin-9-yl)propyl]carbamate;3-(chloromethyl)-2,7,8-trimethylchromen-4-one;3-(6-chloropurin-9-yl)propan-1-amine;3-(6-chloropurin-9-yl)-N-(pyridin-4-ylmethyl)propan-1-amine;4,6-dichloropyrimidin-5-amine;pyridine-4-carbaldehyde.

Molecular Properties

Compound Nametert-butyl N-[3-[(5-amino-6-chloropyrimidin-4-yl)amino]propyl]carbamate;tert-butyl N-(3-aminopropyl)carbamate;tert-butyl N-[3-(6-chloropurin-9-yl)propyl]carbamate;3-(chloromethyl)-2,7,8-trimethylchromen-4-one;3-(6-chloropurin-9-yl)propan-1-amine;3-(6-chloropurin-9-yl)-N-(pyridin-4-ylmethyl)propan-1-amine;4,6-dichloropyrimidin-5-amine;pyridine-4-carbaldehyde
PubChem CID167549039
Molecular FormulaC78H102Cl7N27O9
Molecular Weight1810.02 g/mol
Exact Mass1805.62
IUPAC Nametert-butyl N-[3-[(5-amino-6-chloropyrimidin-4-yl)amino]propyl]carbamate;tert-butyl N-(3-aminopropyl)carbamate;tert-butyl N-[3-(6-chloropurin-9-yl)propyl]carbamate;3-(chloromethyl)-2,7,8-trimethylchromen-4-one;3-(6-chloropurin-9-yl)propan-1-amine;3-(6-chloropurin-9-yl)-N-(pyridin-4-ylmethyl)propan-1-amine;4,6-dichloropyrimidin-5-amine;pyridine-4-carbaldehyde
SMILESCC(C)(C)OC(=O)NCCCN.CC(C)(C)OC(=O)NCCCNc1ncnc(Cl)c1N.CC(C)(C)OC(=O)NCCCn1cnc2c(Cl)ncnc21.Cc1ccc2c(=O)c(CCl)c(C)oc2c1C.Clc1ncnc2c1ncn2CCCNCc1ccncc1.NCCCn1cnc2c(Cl)ncnc21.Nc1c(Cl)ncnc1Cl.O=Cc1ccncc1
InChIInChI=1S/C14H15ClN6.C13H18ClN5O2.C13H13ClO2.C12H20ClN5O2.C8H10ClN5.C8H18N2O2.C6H5NO.C4H3Cl2N3/c15-13-12-14(19-9-18-13)21(10-20-12)7-1-4-17-8-11-2-5-16-6-3-11;1-13(2,3)21-12(20)15-5-4-6-19-8-18-9-10(14)16-7-17-11(9)19;1-7-4-5-10-12(15)11(6-14)9(3)16-13(10)8(7)2;1-12(2,3)20-11(19)16-6-4-5-15-10-8(14)9(13)17-7-18-10;9-7-6-8(12-4-11-7)14(5-13-6)3-1-2-10;1-8(2,3)12-7(11)10-6-4-5-9;8-5-6-1-3-7-4-2-6;5-3-2(7)4(6)9-1-8-3/h2-3,5-6,9-10,17H,1,4,7-8H2;7-8H,4-6H2,1-3H3,(H,15,20);4-5H,6H2,1-3H3;7H,4-6,14H2,1-3H3,(H,16,19)(H,15,17,18);4-5H,1-3,10H2;4-6,9H2,1-3H3,(H,10,11);1-5H;1H,7H2
InChIKeyCECZNRJBLJKIKK-UHFFFAOYSA-N
XLogP13.89
TPSA498.55 Ų
H-Bond Donors9
H-Bond Acceptors33
Rotatable Bonds23
Heavy Atoms121
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001810.02
LogP ≤ 513.89
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1033

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Analyze tert-butyl N-[3-[(5-amino-6-chloropyrimidin-4-yl)amino]propyl]carbamate;tert-butyl N-(3-aminopropyl)carbamate;tert-butyl N-[3-(6-chloropurin-9-yl)propyl]carbamate;3-(chloromethyl)-2,7,8-trimethylchromen-4-one;3-(6-chloropurin-9-yl)propan-1-amine;3-(6-chloropurin-9-yl)-N-(pyridin-4-ylmethyl)propan-1-amine;4,6-dichloropyrimidin-5-amine;pyridine-4-carbaldehyde with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[(5-amino-6-chloropyrimidin-4-yl)amino]propyl]carbamate;tert-butyl N-(3-aminopropyl)carbamate;tert-butyl N-[3-(6-chloropurin-9-yl)propyl]carbamate;3-(chloromethyl)-2,7,8-trimethylchromen-4-one;3-(6-chloropurin-9-yl)propan-1-amine;3-(6-chloropurin-9-yl)-N-(pyridin-4-ylmethyl)propan-1-amine;4,6-dichloropyrimidin-5-amine;pyridine-4-carbaldehyde?
The IUPAC name of tert-butyl N-[3-[(5-amino-6-chloropyrimidin-4-yl)amino]propyl]carbamate;tert-butyl N-(3-aminopropyl)carbamate;tert-butyl N-[3-(6-chloropurin-9-yl)propyl]carbamate;3-(chloromethyl)-2,7,8-trimethylchromen-4-one;3-(6-chloropurin-9-yl)propan-1-amine;3-(6-chloropurin-9-yl)-N-(pyridin-4-ylmethyl)propan-1-amine;4,6-dichloropyrimidin-5-amine;pyridine-4-carbaldehyde (CID 167549039) is tert-butyl N-[3-[(5-amino-6-chloropyrimidin-4-yl)amino]propyl]carbamate;tert-butyl N-(3-aminopropyl)carbamate;tert-butyl N-[3-(6-chloropurin-9-yl)propyl]carbamate;3-(chloromethyl)-2,7,8-trimethylchromen-4-one;3-(6-chloropurin-9-yl)propan-1-amine;3-(6-chloropurin-9-yl)-N-(pyridin-4-ylmethyl)propan-1-amine;4,6-dichloropyrimidin-5-amine;pyridine-4-carbaldehyde.
What is the SMILES notation for tert-butyl N-[3-[(5-amino-6-chloropyrimidin-4-yl)amino]propyl]carbamate;tert-butyl N-(3-aminopropyl)carbamate;tert-butyl N-[3-(6-chloropurin-9-yl)propyl]carbamate;3-(chloromethyl)-2,7,8-trimethylchromen-4-one;3-(6-chloropurin-9-yl)propan-1-amine;3-(6-chloropurin-9-yl)-N-(pyridin-4-ylmethyl)propan-1-amine;4,6-dichloropyrimidin-5-amine;pyridine-4-carbaldehyde?
The canonical SMILES for tert-butyl N-[3-[(5-amino-6-chloropyrimidin-4-yl)amino]propyl]carbamate;tert-butyl N-(3-aminopropyl)carbamate;tert-butyl N-[3-(6-chloropurin-9-yl)propyl]carbamate;3-(chloromethyl)-2,7,8-trimethylchromen-4-one;3-(6-chloropurin-9-yl)propan-1-amine;3-(6-chloropurin-9-yl)-N-(pyridin-4-ylmethyl)propan-1-amine;4,6-dichloropyrimidin-5-amine;pyridine-4-carbaldehyde is CC(C)(C)OC(=O)NCCCN.CC(C)(C)OC(=O)NCCCNc1ncnc(Cl)c1N.CC(C)(C)OC(=O)NCCCn1cnc2c(Cl)ncnc21.Cc1ccc2c(=O)c(CCl)c(C)oc2c1C.Clc1ncnc2c1ncn2CCCNCc1ccncc1.NCCCn1cnc2c(Cl)ncnc21.Nc1c(Cl)ncnc1Cl.O=Cc1ccncc1.
What is the InChIKey of tert-butyl N-[3-[(5-amino-6-chloropyrimidin-4-yl)amino]propyl]carbamate;tert-butyl N-(3-aminopropyl)carbamate;tert-butyl N-[3-(6-chloropurin-9-yl)propyl]carbamate;3-(chloromethyl)-2,7,8-trimethylchromen-4-one;3-(6-chloropurin-9-yl)propan-1-amine;3-(6-chloropurin-9-yl)-N-(pyridin-4-ylmethyl)propan-1-amine;4,6-dichloropyrimidin-5-amine;pyridine-4-carbaldehyde?
The InChIKey is CECZNRJBLJKIKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15ClN6.C13H18ClN5O2.C13H13ClO2.C12H20ClN5O2.C8H10ClN5.C8H18N2O2.C6H5NO.C4H3Cl2N3/c15-13-12-14(19-9-18-13)21(10-20-12)7-1-4-17-8-11-2-5-16-6-3-11;1-13(2,3)21-12(20)15-5-4-6-19-8-18-9-10(14)16-7-17-11(9)19;1-7-4-5-10-12(15)11(6-14)9(3)16-13(10)8(7)2;1-12(2,3)20-11(19)16-6-4-5-15-10-8(14)9(13)17-7-18-10;9-7-6-8(12-4-11-7)14(5-13-6)3-1-2-10;1-8(2,3)12-7(11)10-6-4-5-9;8-5-6-1-3-7-4-2-6;5-3-2(7)4(6)9-1-8-3/h2-3,5-6,9-10,17H,1,4,7-8H2;7-8H,4-6H2,1-3H3,(H,15,20);4-5H,6H2,1-3H3;7H,4-6,14H2,1-3H3,(H,16,19)(H,15,17,18);4-5H,1-3,10H2;4-6,9H2,1-3H3,(H,10,11);1-5H;1H,7H2.
What are the key properties of tert-butyl N-[3-[(5-amino-6-chloropyrimidin-4-yl)amino]propyl]carbamate;tert-butyl N-(3-aminopropyl)carbamate;tert-butyl N-[3-(6-chloropurin-9-yl)propyl]carbamate;3-(chloromethyl)-2,7,8-trimethylchromen-4-one;3-(6-chloropurin-9-yl)propan-1-amine;3-(6-chloropurin-9-yl)-N-(pyridin-4-ylmethyl)propan-1-amine;4,6-dichloropyrimidin-5-amine;pyridine-4-carbaldehyde?
tert-butyl N-[3-[(5-amino-6-chloropyrimidin-4-yl)amino]propyl]carbamate;tert-butyl N-(3-aminopropyl)carbamate;tert-butyl N-[3-(6-chloropurin-9-yl)propyl]carbamate;3-(chloromethyl)-2,7,8-trimethylchromen-4-one;3-(6-chloropurin-9-yl)propan-1-amine;3-(6-chloropurin-9-yl)-N-(pyridin-4-ylmethyl)propan-1-amine;4,6-dichloropyrimidin-5-amine;pyridine-4-carbaldehyde has a molecular weight of 1810.02 g/mol, XLogP of 13.89, 23 rotatable bonds, 9 hydrogen bond donors, and 33 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-[(5-amino-6-chloropyrimidin-4-yl)amino]propyl]carbamate;tert-butyl N-(3-aminopropyl)carbamate;tert-butyl N-[3-(6-chloropurin-9-yl)propyl]carbamate;3-(chloromethyl)-2,7,8-trimethylchromen-4-one;3-(6-chloropurin-9-yl)propan-1-amine;3-(6-chloropurin-9-yl)-N-(pyridin-4-ylmethyl)propan-1-amine;4,6-dichloropyrimidin-5-amine;pyridine-4-carbaldehyde is sourced from PubChem (CID 167549039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).