N-[(3,4-difluorophenyl)methyl]-9-[[(3S)-piperidin-3-yl]methyl]-8-(1,3-thiazol-2-yl)purin-2-amine

C21H21F2N7S — CID 58155490

IUPACN-[(3,4-difluorophenyl)methyl]-9-[[(3S)-piperidin-3-yl]methyl]-8-(1,3-thiazol-2-yl)purin-2-amine
SMILESFc1ccc(CNc2ncc3nc(-c4nccs4)n(C[C@H]4CCCNC4)c3n2)cc1F
InChIInChI=1S/C21H21F2N7S/c22-15-4-3-13(8-16(15)23)10-26-21-27-11-17-18(29-21)30(12-14-2-1-5-24-9-14)19(28-17)20-25-6-7-31-20/h3-4,6-8,11,14,24H,1-2,5,9-10,12H2,(H,26,27,29)/t14-/m0/s1
InChIKeyWWMBHVMWJPJBTI-AWEZNQCLSA-N
MW441.51 g/mol
LogP3.84
Rot. Bonds6

About N-[(3,4-difluorophenyl)methyl]-9-[[(3S)-piperidin-3-yl]methyl]-8-(1,3-thiazol-2-yl)purin-2-amine

N-[(3,4-difluorophenyl)methyl]-9-[[(3S)-piperidin-3-yl]methyl]-8-(1,3-thiazol-2-yl)purin-2-amine (PubChem CID 58155490) has the molecular formula C21H21F2N7S and a molecular weight of 441.51 g/mol. Its IUPAC name is N-[(3,4-difluorophenyl)methyl]-9-[[(3S)-piperidin-3-yl]methyl]-8-(1,3-thiazol-2-yl)purin-2-amine.

Molecular Properties

Compound NameN-[(3,4-difluorophenyl)methyl]-9-[[(3S)-piperidin-3-yl]methyl]-8-(1,3-thiazol-2-yl)purin-2-amine
PubChem CID58155490
Molecular FormulaC21H21F2N7S
Molecular Weight441.51 g/mol
Exact Mass441.15
IUPAC NameN-[(3,4-difluorophenyl)methyl]-9-[[(3S)-piperidin-3-yl]methyl]-8-(1,3-thiazol-2-yl)purin-2-amine
SMILESFc1ccc(CNc2ncc3nc(-c4nccs4)n(C[C@H]4CCCNC4)c3n2)cc1F
InChIInChI=1S/C21H21F2N7S/c22-15-4-3-13(8-16(15)23)10-26-21-27-11-17-18(29-21)30(12-14-2-1-5-24-9-14)19(28-17)20-25-6-7-31-20/h3-4,6-8,11,14,24H,1-2,5,9-10,12H2,(H,26,27,29)/t14-/m0/s1
InChIKeyWWMBHVMWJPJBTI-AWEZNQCLSA-N
XLogP3.84
TPSA80.55 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.51
LogP ≤ 53.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[(3,4-difluorophenyl)methyl]-9-[[(3S)-piperidin-3-yl]methyl]-8-(1,3-thiazol-2-yl)purin-2-amine?
The IUPAC name of N-[(3,4-difluorophenyl)methyl]-9-[[(3S)-piperidin-3-yl]methyl]-8-(1,3-thiazol-2-yl)purin-2-amine (CID 58155490) is N-[(3,4-difluorophenyl)methyl]-9-[[(3S)-piperidin-3-yl]methyl]-8-(1,3-thiazol-2-yl)purin-2-amine.
What is the SMILES notation for N-[(3,4-difluorophenyl)methyl]-9-[[(3S)-piperidin-3-yl]methyl]-8-(1,3-thiazol-2-yl)purin-2-amine?
The canonical SMILES for N-[(3,4-difluorophenyl)methyl]-9-[[(3S)-piperidin-3-yl]methyl]-8-(1,3-thiazol-2-yl)purin-2-amine is Fc1ccc(CNc2ncc3nc(-c4nccs4)n(C[C@H]4CCCNC4)c3n2)cc1F.
What is the InChIKey of N-[(3,4-difluorophenyl)methyl]-9-[[(3S)-piperidin-3-yl]methyl]-8-(1,3-thiazol-2-yl)purin-2-amine?
The InChIKey is WWMBHVMWJPJBTI-AWEZNQCLSA-N. The full InChI is InChI=1S/C21H21F2N7S/c22-15-4-3-13(8-16(15)23)10-26-21-27-11-17-18(29-21)30(12-14-2-1-5-24-9-14)19(28-17)20-25-6-7-31-20/h3-4,6-8,11,14,24H,1-2,5,9-10,12H2,(H,26,27,29)/t14-/m0/s1.
What are the key properties of N-[(3,4-difluorophenyl)methyl]-9-[[(3S)-piperidin-3-yl]methyl]-8-(1,3-thiazol-2-yl)purin-2-amine?
N-[(3,4-difluorophenyl)methyl]-9-[[(3S)-piperidin-3-yl]methyl]-8-(1,3-thiazol-2-yl)purin-2-amine has a molecular weight of 441.51 g/mol, XLogP of 3.84, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3,4-difluorophenyl)methyl]-9-[[(3S)-piperidin-3-yl]methyl]-8-(1,3-thiazol-2-yl)purin-2-amine is sourced from PubChem (CID 58155490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).