tert-butyl 3-[(6-chloropyrimidin-4-yl)amino]piperidine-1-carboxylate;3-chloro-4-fluoroaniline;6-N-(3-chloro-4-fluorophenyl)-4-N-cyclohexylpyrimidine-4,6-diamine

C36H44Cl3F2N9O2 — CID 157301025

IUPACtert-butyl 3-[(6-chloropyrimidin-4-yl)amino]piperidine-1-carboxylate;3-chloro-4-fluoroaniline;6-N-(3-chloro-4-fluorophenyl)-4-N-cyclohexylpyrimidine-4,6-diamine
SMILESCC(C)(C)OC(=O)N1CCCC(Nc2cc(Cl)ncn2)C1.Fc1ccc(Nc2cc(NC3CCCCC3)ncn2)cc1Cl.Nc1ccc(F)c(Cl)c1
InChIInChI=1S/C16H18ClFN4.C14H21ClN4O2.C6H5ClFN/c17-13-8-12(6-7-14(13)18)22-16-9-15(19-10-20-16)21-11-4-2-1-3-5-11;1-14(2,3)21-13(20)19-6-4-5-10(8-19)18-12-7-11(15)16-9-17-12;7-5-3-4(9)1-2-6(5)8/h6-11H,1-5H2,(H2,19,20,21,22);7,9-10H,4-6,8H2,1-3H3,(H,16,17,18);1-3H,9H2
InChIKeyBBXANCISIYLMJB-UHFFFAOYSA-N
MW779.16 g/mol
LogP9.76
Rot. Bonds6

About tert-butyl 3-[(6-chloropyrimidin-4-yl)amino]piperidine-1-carboxylate;3-chloro-4-fluoroaniline;6-N-(3-chloro-4-fluorophenyl)-4-N-cyclohexylpyrimidine-4,6-diamine

tert-butyl 3-[(6-chloropyrimidin-4-yl)amino]piperidine-1-carboxylate;3-chloro-4-fluoroaniline;6-N-(3-chloro-4-fluorophenyl)-4-N-cyclohexylpyrimidine-4,6-diamine (PubChem CID 157301025) has the molecular formula C36H44Cl3F2N9O2 and a molecular weight of 779.16 g/mol. Its IUPAC name is tert-butyl 3-[(6-chloropyrimidin-4-yl)amino]piperidine-1-carboxylate;3-chloro-4-fluoroaniline;6-N-(3-chloro-4-fluorophenyl)-4-N-cyclohexylpyrimidine-4,6-diamine.

Molecular Properties

Compound Nametert-butyl 3-[(6-chloropyrimidin-4-yl)amino]piperidine-1-carboxylate;3-chloro-4-fluoroaniline;6-N-(3-chloro-4-fluorophenyl)-4-N-cyclohexylpyrimidine-4,6-diamine
PubChem CID157301025
Molecular FormulaC36H44Cl3F2N9O2
Molecular Weight779.16 g/mol
Exact Mass777.27
IUPAC Nametert-butyl 3-[(6-chloropyrimidin-4-yl)amino]piperidine-1-carboxylate;3-chloro-4-fluoroaniline;6-N-(3-chloro-4-fluorophenyl)-4-N-cyclohexylpyrimidine-4,6-diamine
SMILESCC(C)(C)OC(=O)N1CCCC(Nc2cc(Cl)ncn2)C1.Fc1ccc(Nc2cc(NC3CCCCC3)ncn2)cc1Cl.Nc1ccc(F)c(Cl)c1
InChIInChI=1S/C16H18ClFN4.C14H21ClN4O2.C6H5ClFN/c17-13-8-12(6-7-14(13)18)22-16-9-15(19-10-20-16)21-11-4-2-1-3-5-11;1-14(2,3)21-13(20)19-6-4-5-10(8-19)18-12-7-11(15)16-9-17-12;7-5-3-4(9)1-2-6(5)8/h6-11H,1-5H2,(H2,19,20,21,22);7,9-10H,4-6,8H2,1-3H3,(H,16,17,18);1-3H,9H2
InChIKeyBBXANCISIYLMJB-UHFFFAOYSA-N
XLogP9.76
TPSA143.21 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500779.16
LogP ≤ 59.76
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

Analyze tert-butyl 3-[(6-chloropyrimidin-4-yl)amino]piperidine-1-carboxylate;3-chloro-4-fluoroaniline;6-N-(3-chloro-4-fluorophenyl)-4-N-cyclohexylpyrimidine-4,6-diamine with MolForge

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Launch Full Analysis

Related Compounds

ethyl 4-[[4-[N-[(2-chlorophenyl)carbamoyl]-4-fluoroanilino]pyrimidin-2-yl]amino]piperidine-1-carboxylate
CID 11591602
N-(3-chloro-4-fluorophenyl)-4-[6-(piperidin-1-yl)pyrimidin-4-yl]piperazine-1-carboxamide
CID 45503008
N-(3-chloro-4-fluorophenyl)-4-(2-methyl-6-(pyridin-2-ylamino)pyrimidin-4-yl)piperazine-1-carboxamide
CID 71800267
Tert-butyl 4-[[[6-(3-chloro-2-fluoroanilino)pyrimidin-4-yl]-methylamino]methyl]piperidine-1-carboxylate
CID 11532480
Tert-butyl 4-[[4-(3-chloro-4-fluoroanilino)pyrido[4,3-d]pyrimidin-7-yl]amino]piperidine-1-carboxylate
CID 15391819
methyl N-[1-[4-(3-chloro-4-fluoroanilino)pyrimido[5,4-d]pyrimidin-6-yl]piperidin-4-yl]carbamate
CID 15839600
4-[(3-Chloro-4-fluorophenyl)amino]-6-[1-methoxycarbonyl-4-piperidinylamino]pyrimido[5,4-d]pyrimidine
CID 18946131
Tert-butyl 4-[[4-(3-chloro-4-fluoroanilino)pyrimido[5,4-d]pyrimidin-6-yl]-methylamino]piperidine-1-carboxylate
CID 18946239
4-[(3-Chloro-4-fluorophenyl)amino]-6-[1-tert-butyloxycarbonyl-4-piperidinylamino]pyrimido[5,4-d]pyrimidine
CID 18967316
Tert-butyl 4-[2-[[4-(3-chloro-4-fluoroanilino)pyrimido[5,4-d]pyrimidin-6-yl]amino]ethyl]piperazine-1-carboxylate
CID 18967418
Tert-butyl 4-[4-(3-chloro-4-fluoroanilino)pyrimido[5,4-d]pyrimidin-6-yl]oxypiperidine-1-carboxylate
CID 19709085
Methyl 4-[2-[[4-(3-chloro-4-fluoroanilino)pyrimido[5,4-d]pyrimidin-6-yl]amino]ethyl]piperazine-1-carboxylate
CID 19709158

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[(6-chloropyrimidin-4-yl)amino]piperidine-1-carboxylate;3-chloro-4-fluoroaniline;6-N-(3-chloro-4-fluorophenyl)-4-N-cyclohexylpyrimidine-4,6-diamine?
The IUPAC name of tert-butyl 3-[(6-chloropyrimidin-4-yl)amino]piperidine-1-carboxylate;3-chloro-4-fluoroaniline;6-N-(3-chloro-4-fluorophenyl)-4-N-cyclohexylpyrimidine-4,6-diamine (CID 157301025) is tert-butyl 3-[(6-chloropyrimidin-4-yl)amino]piperidine-1-carboxylate;3-chloro-4-fluoroaniline;6-N-(3-chloro-4-fluorophenyl)-4-N-cyclohexylpyrimidine-4,6-diamine.
What is the SMILES notation for tert-butyl 3-[(6-chloropyrimidin-4-yl)amino]piperidine-1-carboxylate;3-chloro-4-fluoroaniline;6-N-(3-chloro-4-fluorophenyl)-4-N-cyclohexylpyrimidine-4,6-diamine?
The canonical SMILES for tert-butyl 3-[(6-chloropyrimidin-4-yl)amino]piperidine-1-carboxylate;3-chloro-4-fluoroaniline;6-N-(3-chloro-4-fluorophenyl)-4-N-cyclohexylpyrimidine-4,6-diamine is CC(C)(C)OC(=O)N1CCCC(Nc2cc(Cl)ncn2)C1.Fc1ccc(Nc2cc(NC3CCCCC3)ncn2)cc1Cl.Nc1ccc(F)c(Cl)c1.
What is the InChIKey of tert-butyl 3-[(6-chloropyrimidin-4-yl)amino]piperidine-1-carboxylate;3-chloro-4-fluoroaniline;6-N-(3-chloro-4-fluorophenyl)-4-N-cyclohexylpyrimidine-4,6-diamine?
The InChIKey is BBXANCISIYLMJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18ClFN4.C14H21ClN4O2.C6H5ClFN/c17-13-8-12(6-7-14(13)18)22-16-9-15(19-10-20-16)21-11-4-2-1-3-5-11;1-14(2,3)21-13(20)19-6-4-5-10(8-19)18-12-7-11(15)16-9-17-12;7-5-3-4(9)1-2-6(5)8/h6-11H,1-5H2,(H2,19,20,21,22);7,9-10H,4-6,8H2,1-3H3,(H,16,17,18);1-3H,9H2.
What are the key properties of tert-butyl 3-[(6-chloropyrimidin-4-yl)amino]piperidine-1-carboxylate;3-chloro-4-fluoroaniline;6-N-(3-chloro-4-fluorophenyl)-4-N-cyclohexylpyrimidine-4,6-diamine?
tert-butyl 3-[(6-chloropyrimidin-4-yl)amino]piperidine-1-carboxylate;3-chloro-4-fluoroaniline;6-N-(3-chloro-4-fluorophenyl)-4-N-cyclohexylpyrimidine-4,6-diamine has a molecular weight of 779.16 g/mol, XLogP of 9.76, 6 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[(6-chloropyrimidin-4-yl)amino]piperidine-1-carboxylate;3-chloro-4-fluoroaniline;6-N-(3-chloro-4-fluorophenyl)-4-N-cyclohexylpyrimidine-4,6-diamine is sourced from PubChem (CID 157301025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).