4-[(4-chlorophenyl)methyl]-1-(1H-pyrrolo[2,3-b]pyridin-4-yl)piperidin-4-amine;4-[(2-chlorophenyl)methyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-amine

C37H41Cl2N9 — CID 68838838

IUPAC4-[(4-chlorophenyl)methyl]-1-(1H-pyrrolo[2,3-b]pyridin-4-yl)piperidin-4-amine;4-[(2-chlorophenyl)methyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-amine
SMILESNC1(Cc2ccc(Cl)cc2)CCN(c2ccnc3[nH]ccc23)CC1.NC1(Cc2ccccc2Cl)CCN(c2ncnc3[nH]ccc23)CC1
InChIInChI=1S/C19H21ClN4.C18H20ClN5/c20-15-3-1-14(2-4-15)13-19(21)7-11-24(12-8-19)17-6-10-23-18-16(17)5-9-22-18;19-15-4-2-1-3-13(15)11-18(20)6-9-24(10-7-18)17-14-5-8-21-16(14)22-12-23-17/h1-6,9-10H,7-8,11-13,21H2,(H,22,23);1-5,8,12H,6-7,9-11,20H2,(H,21,22,23)
InChIKeyFVTBVJAYAYLMQT-UHFFFAOYSA-N
MW682.70 g/mol
LogP6.91
Rot. Bonds6

About 4-[(4-chlorophenyl)methyl]-1-(1H-pyrrolo[2,3-b]pyridin-4-yl)piperidin-4-amine;4-[(2-chlorophenyl)methyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-amine

4-[(4-chlorophenyl)methyl]-1-(1H-pyrrolo[2,3-b]pyridin-4-yl)piperidin-4-amine;4-[(2-chlorophenyl)methyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-amine (PubChem CID 68838838) has the molecular formula C37H41Cl2N9 and a molecular weight of 682.70 g/mol. Its IUPAC name is 4-[(4-chlorophenyl)methyl]-1-(1H-pyrrolo[2,3-b]pyridin-4-yl)piperidin-4-amine;4-[(2-chlorophenyl)methyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-amine.

Molecular Properties

Compound Name4-[(4-chlorophenyl)methyl]-1-(1H-pyrrolo[2,3-b]pyridin-4-yl)piperidin-4-amine;4-[(2-chlorophenyl)methyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-amine
PubChem CID68838838
Molecular FormulaC37H41Cl2N9
Molecular Weight682.70 g/mol
Exact Mass681.29
IUPAC Name4-[(4-chlorophenyl)methyl]-1-(1H-pyrrolo[2,3-b]pyridin-4-yl)piperidin-4-amine;4-[(2-chlorophenyl)methyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-amine
SMILESNC1(Cc2ccc(Cl)cc2)CCN(c2ccnc3[nH]ccc23)CC1.NC1(Cc2ccccc2Cl)CCN(c2ncnc3[nH]ccc23)CC1
InChIInChI=1S/C19H21ClN4.C18H20ClN5/c20-15-3-1-14(2-4-15)13-19(21)7-11-24(12-8-19)17-6-10-23-18-16(17)5-9-22-18;19-15-4-2-1-3-13(15)11-18(20)6-9-24(10-7-18)17-14-5-8-21-16(14)22-12-23-17/h1-6,9-10H,7-8,11-13,21H2,(H,22,23);1-5,8,12H,6-7,9-11,20H2,(H,21,22,23)
InChIKeyFVTBVJAYAYLMQT-UHFFFAOYSA-N
XLogP6.91
TPSA128.77 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500682.70
LogP ≤ 56.91
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze 4-[(4-chlorophenyl)methyl]-1-(1H-pyrrolo[2,3-b]pyridin-4-yl)piperidin-4-amine;4-[(2-chlorophenyl)methyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[(4-chlorophenyl)methyl]-1-(1H-pyrrolo[2,3-b]pyridin-4-yl)piperidin-4-amine;4-[(2-chlorophenyl)methyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-amine?
The IUPAC name of 4-[(4-chlorophenyl)methyl]-1-(1H-pyrrolo[2,3-b]pyridin-4-yl)piperidin-4-amine;4-[(2-chlorophenyl)methyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-amine (CID 68838838) is 4-[(4-chlorophenyl)methyl]-1-(1H-pyrrolo[2,3-b]pyridin-4-yl)piperidin-4-amine;4-[(2-chlorophenyl)methyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-amine.
What is the SMILES notation for 4-[(4-chlorophenyl)methyl]-1-(1H-pyrrolo[2,3-b]pyridin-4-yl)piperidin-4-amine;4-[(2-chlorophenyl)methyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-amine?
The canonical SMILES for 4-[(4-chlorophenyl)methyl]-1-(1H-pyrrolo[2,3-b]pyridin-4-yl)piperidin-4-amine;4-[(2-chlorophenyl)methyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-amine is NC1(Cc2ccc(Cl)cc2)CCN(c2ccnc3[nH]ccc23)CC1.NC1(Cc2ccccc2Cl)CCN(c2ncnc3[nH]ccc23)CC1.
What is the InChIKey of 4-[(4-chlorophenyl)methyl]-1-(1H-pyrrolo[2,3-b]pyridin-4-yl)piperidin-4-amine;4-[(2-chlorophenyl)methyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-amine?
The InChIKey is FVTBVJAYAYLMQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21ClN4.C18H20ClN5/c20-15-3-1-14(2-4-15)13-19(21)7-11-24(12-8-19)17-6-10-23-18-16(17)5-9-22-18;19-15-4-2-1-3-13(15)11-18(20)6-9-24(10-7-18)17-14-5-8-21-16(14)22-12-23-17/h1-6,9-10H,7-8,11-13,21H2,(H,22,23);1-5,8,12H,6-7,9-11,20H2,(H,21,22,23).
What are the key properties of 4-[(4-chlorophenyl)methyl]-1-(1H-pyrrolo[2,3-b]pyridin-4-yl)piperidin-4-amine;4-[(2-chlorophenyl)methyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-amine?
4-[(4-chlorophenyl)methyl]-1-(1H-pyrrolo[2,3-b]pyridin-4-yl)piperidin-4-amine;4-[(2-chlorophenyl)methyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-amine has a molecular weight of 682.70 g/mol, XLogP of 6.91, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-chlorophenyl)methyl]-1-(1H-pyrrolo[2,3-b]pyridin-4-yl)piperidin-4-amine;4-[(2-chlorophenyl)methyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-amine is sourced from PubChem (CID 68838838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).