8-(3-bromo-4-pyridinyl)-N-[(3,4-difluorophenyl)methyl]-9-[[(3S)-piperidin-3-yl]methyl]purin-2-amine

C23H22BrF2N7 — CID 58155851

IUPAC8-(3-bromo-4-pyridinyl)-N-[(3,4-difluorophenyl)methyl]-9-[[(3S)-piperidin-3-yl]methyl]purin-2-amine
SMILESFc1ccc(CNc2ncc3nc(-c4ccncc4Br)n(C[C@H]4CCCNC4)c3n2)cc1F
InChIInChI=1S/C23H22BrF2N7/c24-17-11-28-7-5-16(17)21-31-20-12-30-23(29-10-14-3-4-18(25)19(26)8-14)32-22(20)33(21)13-15-2-1-6-27-9-15/h3-5,7-8,11-12,15,27H,1-2,6,9-10,13H2,(H,29,30,32)/t15-/m0/s1
InChIKeyKMTLYYHZNXASPP-HNNXBMFYSA-N
MW514.38 g/mol
LogP4.54
Rot. Bonds6

About 8-(3-bromo-4-pyridinyl)-N-[(3,4-difluorophenyl)methyl]-9-[[(3S)-piperidin-3-yl]methyl]purin-2-amine

8-(3-bromo-4-pyridinyl)-N-[(3,4-difluorophenyl)methyl]-9-[[(3S)-piperidin-3-yl]methyl]purin-2-amine (PubChem CID 58155851) has the molecular formula C23H22BrF2N7 and a molecular weight of 514.38 g/mol. Its IUPAC name is 8-(3-bromo-4-pyridinyl)-N-[(3,4-difluorophenyl)methyl]-9-[[(3S)-piperidin-3-yl]methyl]purin-2-amine.

Molecular Properties

Compound Name8-(3-bromo-4-pyridinyl)-N-[(3,4-difluorophenyl)methyl]-9-[[(3S)-piperidin-3-yl]methyl]purin-2-amine
PubChem CID58155851
Molecular FormulaC23H22BrF2N7
Molecular Weight514.38 g/mol
Exact Mass513.11
IUPAC Name8-(3-bromo-4-pyridinyl)-N-[(3,4-difluorophenyl)methyl]-9-[[(3S)-piperidin-3-yl]methyl]purin-2-amine
SMILESFc1ccc(CNc2ncc3nc(-c4ccncc4Br)n(C[C@H]4CCCNC4)c3n2)cc1F
InChIInChI=1S/C23H22BrF2N7/c24-17-11-28-7-5-16(17)21-31-20-12-30-23(29-10-14-3-4-18(25)19(26)8-14)32-22(20)33(21)13-15-2-1-6-27-9-15/h3-5,7-8,11-12,15,27H,1-2,6,9-10,13H2,(H,29,30,32)/t15-/m0/s1
InChIKeyKMTLYYHZNXASPP-HNNXBMFYSA-N
XLogP4.54
TPSA80.55 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.38
LogP ≤ 54.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 8-(3-bromo-4-pyridinyl)-N-[(3,4-difluorophenyl)methyl]-9-[[(3S)-piperidin-3-yl]methyl]purin-2-amine?
The IUPAC name of 8-(3-bromo-4-pyridinyl)-N-[(3,4-difluorophenyl)methyl]-9-[[(3S)-piperidin-3-yl]methyl]purin-2-amine (CID 58155851) is 8-(3-bromo-4-pyridinyl)-N-[(3,4-difluorophenyl)methyl]-9-[[(3S)-piperidin-3-yl]methyl]purin-2-amine.
What is the SMILES notation for 8-(3-bromo-4-pyridinyl)-N-[(3,4-difluorophenyl)methyl]-9-[[(3S)-piperidin-3-yl]methyl]purin-2-amine?
The canonical SMILES for 8-(3-bromo-4-pyridinyl)-N-[(3,4-difluorophenyl)methyl]-9-[[(3S)-piperidin-3-yl]methyl]purin-2-amine is Fc1ccc(CNc2ncc3nc(-c4ccncc4Br)n(C[C@H]4CCCNC4)c3n2)cc1F.
What is the InChIKey of 8-(3-bromo-4-pyridinyl)-N-[(3,4-difluorophenyl)methyl]-9-[[(3S)-piperidin-3-yl]methyl]purin-2-amine?
The InChIKey is KMTLYYHZNXASPP-HNNXBMFYSA-N. The full InChI is InChI=1S/C23H22BrF2N7/c24-17-11-28-7-5-16(17)21-31-20-12-30-23(29-10-14-3-4-18(25)19(26)8-14)32-22(20)33(21)13-15-2-1-6-27-9-15/h3-5,7-8,11-12,15,27H,1-2,6,9-10,13H2,(H,29,30,32)/t15-/m0/s1.
What are the key properties of 8-(3-bromo-4-pyridinyl)-N-[(3,4-difluorophenyl)methyl]-9-[[(3S)-piperidin-3-yl]methyl]purin-2-amine?
8-(3-bromo-4-pyridinyl)-N-[(3,4-difluorophenyl)methyl]-9-[[(3S)-piperidin-3-yl]methyl]purin-2-amine has a molecular weight of 514.38 g/mol, XLogP of 4.54, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(3-bromo-4-pyridinyl)-N-[(3,4-difluorophenyl)methyl]-9-[[(3S)-piperidin-3-yl]methyl]purin-2-amine is sourced from PubChem (CID 58155851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).