6-N-[2-[[2-[1-(cyclopropylmethyl)piperidin-4-yl]-7-(2,4-dichlorophenyl)-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl]amino]ethyl]-3-(methyliminomethyl)pyridine-2,6-diamine

C29H34Cl2N10 — CID 163499034

IUPAC6-N-[2-[[2-[1-(cyclopropylmethyl)piperidin-4-yl]-7-(2,4-dichlorophenyl)-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl]amino]ethyl]-3-(methyliminomethyl)pyridine-2,6-diamine
SMILESC/N=C/c1ccc(NCCNc2nc(-c3ccc(Cl)cc3Cl)cc3nc(C4CCN(CC5CC5)CC4)nn23)nc1N
InChIInChI=1S/C29H34Cl2N10/c1-33-16-20-4-7-25(37-27(20)32)34-10-11-35-29-36-24(22-6-5-21(30)14-23(22)31)15-26-38-28(39-41(26)29)19-8-12-40(13-9-19)17-18-2-3-18/h4-7,14-16,18-19H,2-3,8-13,17H2,1H3,(H,35,36)(H3,32,34,37)/b33-16+
InChIKeyCTDGVBJACFKXCA-MHDJOFBISA-N
MW593.57 g/mol
LogP5.24
Rot. Bonds10

About 6-N-[2-[[2-[1-(cyclopropylmethyl)piperidin-4-yl]-7-(2,4-dichlorophenyl)-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl]amino]ethyl]-3-(methyliminomethyl)pyridine-2,6-diamine

6-N-[2-[[2-[1-(cyclopropylmethyl)piperidin-4-yl]-7-(2,4-dichlorophenyl)-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl]amino]ethyl]-3-(methyliminomethyl)pyridine-2,6-diamine (PubChem CID 163499034) has the molecular formula C29H34Cl2N10 and a molecular weight of 593.57 g/mol. Its IUPAC name is 6-N-[2-[[2-[1-(cyclopropylmethyl)piperidin-4-yl]-7-(2,4-dichlorophenyl)-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl]amino]ethyl]-3-(methyliminomethyl)pyridine-2,6-diamine.

Molecular Properties

Compound Name6-N-[2-[[2-[1-(cyclopropylmethyl)piperidin-4-yl]-7-(2,4-dichlorophenyl)-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl]amino]ethyl]-3-(methyliminomethyl)pyridine-2,6-diamine
PubChem CID163499034
Molecular FormulaC29H34Cl2N10
Molecular Weight593.57 g/mol
Exact Mass592.23
IUPAC Name6-N-[2-[[2-[1-(cyclopropylmethyl)piperidin-4-yl]-7-(2,4-dichlorophenyl)-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl]amino]ethyl]-3-(methyliminomethyl)pyridine-2,6-diamine
SMILESC/N=C/c1ccc(NCCNc2nc(-c3ccc(Cl)cc3Cl)cc3nc(C4CCN(CC5CC5)CC4)nn23)nc1N
InChIInChI=1S/C29H34Cl2N10/c1-33-16-20-4-7-25(37-27(20)32)34-10-11-35-29-36-24(22-6-5-21(30)14-23(22)31)15-26-38-28(39-41(26)29)19-8-12-40(13-9-19)17-18-2-3-18/h4-7,14-16,18-19H,2-3,8-13,17H2,1H3,(H,35,36)(H3,32,34,37)/b33-16+
InChIKeyCTDGVBJACFKXCA-MHDJOFBISA-N
XLogP5.24
TPSA121.65 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500593.57
LogP ≤ 55.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze 6-N-[2-[[2-[1-(cyclopropylmethyl)piperidin-4-yl]-7-(2,4-dichlorophenyl)-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl]amino]ethyl]-3-(methyliminomethyl)pyridine-2,6-diamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-N-[2-[[2-[1-(cyclopropylmethyl)piperidin-4-yl]-7-(2,4-dichlorophenyl)-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl]amino]ethyl]-3-(methyliminomethyl)pyridine-2,6-diamine?
The IUPAC name of 6-N-[2-[[2-[1-(cyclopropylmethyl)piperidin-4-yl]-7-(2,4-dichlorophenyl)-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl]amino]ethyl]-3-(methyliminomethyl)pyridine-2,6-diamine (CID 163499034) is 6-N-[2-[[2-[1-(cyclopropylmethyl)piperidin-4-yl]-7-(2,4-dichlorophenyl)-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl]amino]ethyl]-3-(methyliminomethyl)pyridine-2,6-diamine.
What is the SMILES notation for 6-N-[2-[[2-[1-(cyclopropylmethyl)piperidin-4-yl]-7-(2,4-dichlorophenyl)-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl]amino]ethyl]-3-(methyliminomethyl)pyridine-2,6-diamine?
The canonical SMILES for 6-N-[2-[[2-[1-(cyclopropylmethyl)piperidin-4-yl]-7-(2,4-dichlorophenyl)-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl]amino]ethyl]-3-(methyliminomethyl)pyridine-2,6-diamine is C/N=C/c1ccc(NCCNc2nc(-c3ccc(Cl)cc3Cl)cc3nc(C4CCN(CC5CC5)CC4)nn23)nc1N.
What is the InChIKey of 6-N-[2-[[2-[1-(cyclopropylmethyl)piperidin-4-yl]-7-(2,4-dichlorophenyl)-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl]amino]ethyl]-3-(methyliminomethyl)pyridine-2,6-diamine?
The InChIKey is CTDGVBJACFKXCA-MHDJOFBISA-N. The full InChI is InChI=1S/C29H34Cl2N10/c1-33-16-20-4-7-25(37-27(20)32)34-10-11-35-29-36-24(22-6-5-21(30)14-23(22)31)15-26-38-28(39-41(26)29)19-8-12-40(13-9-19)17-18-2-3-18/h4-7,14-16,18-19H,2-3,8-13,17H2,1H3,(H,35,36)(H3,32,34,37)/b33-16+.
What are the key properties of 6-N-[2-[[2-[1-(cyclopropylmethyl)piperidin-4-yl]-7-(2,4-dichlorophenyl)-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl]amino]ethyl]-3-(methyliminomethyl)pyridine-2,6-diamine?
6-N-[2-[[2-[1-(cyclopropylmethyl)piperidin-4-yl]-7-(2,4-dichlorophenyl)-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl]amino]ethyl]-3-(methyliminomethyl)pyridine-2,6-diamine has a molecular weight of 593.57 g/mol, XLogP of 5.24, 10 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 6-N-[2-[[2-[1-(cyclopropylmethyl)piperidin-4-yl]-7-(2,4-dichlorophenyl)-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl]amino]ethyl]-3-(methyliminomethyl)pyridine-2,6-diamine is sourced from PubChem (CID 163499034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).