5-chloro-3-N-[2-[[(3S)-piperidin-3-yl]methyl]-9-propan-2-ylpurin-6-yl]benzene-1,3-diamine

C20H26ClN7 — CID 158749481

IUPAC5-chloro-3-N-[2-[[(3S)-piperidin-3-yl]methyl]-9-propan-2-ylpurin-6-yl]benzene-1,3-diamine
SMILESCC(C)n1cnc2c(Nc3cc(N)cc(Cl)c3)nc(C[C@@H]3CCCNC3)nc21
InChIInChI=1S/C20H26ClN7/c1-12(2)28-11-24-18-19(25-16-8-14(21)7-15(22)9-16)26-17(27-20(18)28)6-13-4-3-5-23-10-13/h7-9,11-13,23H,3-6,10,22H2,1-2H3,(H,25,26,27)/t13-/m0/s1
InChIKeyINHHMRUNWUJLAL-ZDUSSCGKSA-N
MW399.93 g/mol
LogP3.93
Rot. Bonds5

About 5-chloro-3-N-[2-[[(3S)-piperidin-3-yl]methyl]-9-propan-2-ylpurin-6-yl]benzene-1,3-diamine

5-chloro-3-N-[2-[[(3S)-piperidin-3-yl]methyl]-9-propan-2-ylpurin-6-yl]benzene-1,3-diamine (PubChem CID 158749481) has the molecular formula C20H26ClN7 and a molecular weight of 399.93 g/mol. Its IUPAC name is 5-chloro-3-N-[2-[[(3S)-piperidin-3-yl]methyl]-9-propan-2-ylpurin-6-yl]benzene-1,3-diamine.

Molecular Properties

Compound Name5-chloro-3-N-[2-[[(3S)-piperidin-3-yl]methyl]-9-propan-2-ylpurin-6-yl]benzene-1,3-diamine
PubChem CID158749481
Molecular FormulaC20H26ClN7
Molecular Weight399.93 g/mol
Exact Mass399.19
IUPAC Name5-chloro-3-N-[2-[[(3S)-piperidin-3-yl]methyl]-9-propan-2-ylpurin-6-yl]benzene-1,3-diamine
SMILESCC(C)n1cnc2c(Nc3cc(N)cc(Cl)c3)nc(C[C@@H]3CCCNC3)nc21
InChIInChI=1S/C20H26ClN7/c1-12(2)28-11-24-18-19(25-16-8-14(21)7-15(22)9-16)26-17(27-20(18)28)6-13-4-3-5-23-10-13/h7-9,11-13,23H,3-6,10,22H2,1-2H3,(H,25,26,27)/t13-/m0/s1
InChIKeyINHHMRUNWUJLAL-ZDUSSCGKSA-N
XLogP3.93
TPSA93.68 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.93
LogP ≤ 53.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-[3-(aminomethyl)phenyl]-2-[[4-(methylamino)cyclohexyl]methyl]-9-propan-2-ylpurin-6-amine
CID 167654262
6-amino-4-[(2-amino-9-propan-2-ylpurin-6-yl)amino]-1H-pyridin-2-one
CID 142317527
6-amino-4-[[2-[[(1S,2R)-2-(2-hydroxyethyl)cyclohexyl]amino]-9-propan-2-ylpurin-6-yl]amino]-1H-pyridin-2-one
CID 134397347
2-(piperidin-3-ylmethyl)-[1,2,4]triazolo[1,5-a]pyridin-8-amine
CID 117136994
4,5,6-trimethyl-2-(piperidin-3-ylmethyl)pyrimidine
CID 105474903
4-chloro-N-(2-piperidin-3-ylethyl)-1-propan-2-ylpyrrole-2-carboxamide
CID 63628711
3-[(2-chloro-9-propan-2-ylpurin-6-yl)amino]-5-(trifluoromethyl)benzonitrile
CID 176909206
N-methyl-1-[3-(piperidin-3-ylmethyl)-1,2,4-oxadiazol-5-yl]ethanamine
CID 115081192
2-chloro-9-propan-2-yl-N-(3-pyrimidin-2-ylphenyl)purin-6-amine
CID 71745026
3-[[5-(2-methylpropyl)-1H-1,2,4-triazol-3-yl]methyl]piperidine
CID 84687878
4-methoxy-6-(2-methylpropyl)-2-(piperidin-3-ylmethyl)pyrimidine
CID 82666679
N-[3-[[2-[[(1S,2R)-2-aminocyclohexyl]amino]-9-propan-2-ylpurin-6-yl]amino]-5-methylphenyl]acetamide
CID 157289403

Frequently Asked Questions

What is the IUPAC name of 5-chloro-3-N-[2-[[(3S)-piperidin-3-yl]methyl]-9-propan-2-ylpurin-6-yl]benzene-1,3-diamine?
The IUPAC name of 5-chloro-3-N-[2-[[(3S)-piperidin-3-yl]methyl]-9-propan-2-ylpurin-6-yl]benzene-1,3-diamine (CID 158749481) is 5-chloro-3-N-[2-[[(3S)-piperidin-3-yl]methyl]-9-propan-2-ylpurin-6-yl]benzene-1,3-diamine.
What is the SMILES notation for 5-chloro-3-N-[2-[[(3S)-piperidin-3-yl]methyl]-9-propan-2-ylpurin-6-yl]benzene-1,3-diamine?
The canonical SMILES for 5-chloro-3-N-[2-[[(3S)-piperidin-3-yl]methyl]-9-propan-2-ylpurin-6-yl]benzene-1,3-diamine is CC(C)n1cnc2c(Nc3cc(N)cc(Cl)c3)nc(C[C@@H]3CCCNC3)nc21.
What is the InChIKey of 5-chloro-3-N-[2-[[(3S)-piperidin-3-yl]methyl]-9-propan-2-ylpurin-6-yl]benzene-1,3-diamine?
The InChIKey is INHHMRUNWUJLAL-ZDUSSCGKSA-N. The full InChI is InChI=1S/C20H26ClN7/c1-12(2)28-11-24-18-19(25-16-8-14(21)7-15(22)9-16)26-17(27-20(18)28)6-13-4-3-5-23-10-13/h7-9,11-13,23H,3-6,10,22H2,1-2H3,(H,25,26,27)/t13-/m0/s1.
What are the key properties of 5-chloro-3-N-[2-[[(3S)-piperidin-3-yl]methyl]-9-propan-2-ylpurin-6-yl]benzene-1,3-diamine?
5-chloro-3-N-[2-[[(3S)-piperidin-3-yl]methyl]-9-propan-2-ylpurin-6-yl]benzene-1,3-diamine has a molecular weight of 399.93 g/mol, XLogP of 3.93, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-3-N-[2-[[(3S)-piperidin-3-yl]methyl]-9-propan-2-ylpurin-6-yl]benzene-1,3-diamine is sourced from PubChem (CID 158749481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).