3-[(3S)-3-amino-1-[4-[(6-aminopurin-9-yl)methyl]-6-(3,4-difluorophenyl)-3-pyridinyl]piperidin-3-yl]piperidin-2-one

C27H29F2N9O — CID 165436681

IUPAC3-[(3S)-3-amino-1-[4-[(6-aminopurin-9-yl)methyl]-6-(3,4-difluorophenyl)-3-pyridinyl]piperidin-3-yl]piperidin-2-one
SMILESNc1ncnc2c1ncn2Cc1cc(-c2ccc(F)c(F)c2)ncc1N1CCC[C@](N)(C2CCCNC2=O)C1
InChIInChI=1S/C27H29F2N9O/c28-19-5-4-16(9-20(19)29)21-10-17(12-38-15-36-23-24(30)34-14-35-25(23)38)22(11-33-21)37-8-2-6-27(31,13-37)18-3-1-7-32-26(18)39/h4-5,9-11,14-15,18H,1-3,6-8,12-13,31H2,(H,32,39)(H2,30,34,35)/t18?,27-/m1/s1
InChIKeyFJZCSMSKRGJYDB-MKAWVKDUSA-N
MW533.59 g/mol
LogP2.62
Rot. Bonds5

About 3-[(3S)-3-amino-1-[4-[(6-aminopurin-9-yl)methyl]-6-(3,4-difluorophenyl)-3-pyridinyl]piperidin-3-yl]piperidin-2-one

3-[(3S)-3-amino-1-[4-[(6-aminopurin-9-yl)methyl]-6-(3,4-difluorophenyl)-3-pyridinyl]piperidin-3-yl]piperidin-2-one (PubChem CID 165436681) has the molecular formula C27H29F2N9O and a molecular weight of 533.59 g/mol. Its IUPAC name is 3-[(3S)-3-amino-1-[4-[(6-aminopurin-9-yl)methyl]-6-(3,4-difluorophenyl)-3-pyridinyl]piperidin-3-yl]piperidin-2-one.

Molecular Properties

Compound Name3-[(3S)-3-amino-1-[4-[(6-aminopurin-9-yl)methyl]-6-(3,4-difluorophenyl)-3-pyridinyl]piperidin-3-yl]piperidin-2-one
PubChem CID165436681
Molecular FormulaC27H29F2N9O
Molecular Weight533.59 g/mol
Exact Mass533.25
IUPAC Name3-[(3S)-3-amino-1-[4-[(6-aminopurin-9-yl)methyl]-6-(3,4-difluorophenyl)-3-pyridinyl]piperidin-3-yl]piperidin-2-one
SMILESNc1ncnc2c1ncn2Cc1cc(-c2ccc(F)c(F)c2)ncc1N1CCC[C@](N)(C2CCCNC2=O)C1
InChIInChI=1S/C27H29F2N9O/c28-19-5-4-16(9-20(19)29)21-10-17(12-38-15-36-23-24(30)34-14-35-25(23)38)22(11-33-21)37-8-2-6-27(31,13-37)18-3-1-7-32-26(18)39/h4-5,9-11,14-15,18H,1-3,6-8,12-13,31H2,(H,32,39)(H2,30,34,35)/t18?,27-/m1/s1
InChIKeyFJZCSMSKRGJYDB-MKAWVKDUSA-N
XLogP2.62
TPSA140.87 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500533.59
LogP ≤ 52.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 3-[(3S)-3-amino-1-[4-[(6-aminopurin-9-yl)methyl]-6-(3,4-difluorophenyl)-3-pyridinyl]piperidin-3-yl]piperidin-2-one?
The IUPAC name of 3-[(3S)-3-amino-1-[4-[(6-aminopurin-9-yl)methyl]-6-(3,4-difluorophenyl)-3-pyridinyl]piperidin-3-yl]piperidin-2-one (CID 165436681) is 3-[(3S)-3-amino-1-[4-[(6-aminopurin-9-yl)methyl]-6-(3,4-difluorophenyl)-3-pyridinyl]piperidin-3-yl]piperidin-2-one.
What is the SMILES notation for 3-[(3S)-3-amino-1-[4-[(6-aminopurin-9-yl)methyl]-6-(3,4-difluorophenyl)-3-pyridinyl]piperidin-3-yl]piperidin-2-one?
The canonical SMILES for 3-[(3S)-3-amino-1-[4-[(6-aminopurin-9-yl)methyl]-6-(3,4-difluorophenyl)-3-pyridinyl]piperidin-3-yl]piperidin-2-one is Nc1ncnc2c1ncn2Cc1cc(-c2ccc(F)c(F)c2)ncc1N1CCC[C@](N)(C2CCCNC2=O)C1.
What is the InChIKey of 3-[(3S)-3-amino-1-[4-[(6-aminopurin-9-yl)methyl]-6-(3,4-difluorophenyl)-3-pyridinyl]piperidin-3-yl]piperidin-2-one?
The InChIKey is FJZCSMSKRGJYDB-MKAWVKDUSA-N. The full InChI is InChI=1S/C27H29F2N9O/c28-19-5-4-16(9-20(19)29)21-10-17(12-38-15-36-23-24(30)34-14-35-25(23)38)22(11-33-21)37-8-2-6-27(31,13-37)18-3-1-7-32-26(18)39/h4-5,9-11,14-15,18H,1-3,6-8,12-13,31H2,(H,32,39)(H2,30,34,35)/t18?,27-/m1/s1.
What are the key properties of 3-[(3S)-3-amino-1-[4-[(6-aminopurin-9-yl)methyl]-6-(3,4-difluorophenyl)-3-pyridinyl]piperidin-3-yl]piperidin-2-one?
3-[(3S)-3-amino-1-[4-[(6-aminopurin-9-yl)methyl]-6-(3,4-difluorophenyl)-3-pyridinyl]piperidin-3-yl]piperidin-2-one has a molecular weight of 533.59 g/mol, XLogP of 2.62, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3S)-3-amino-1-[4-[(6-aminopurin-9-yl)methyl]-6-(3,4-difluorophenyl)-3-pyridinyl]piperidin-3-yl]piperidin-2-one is sourced from PubChem (CID 165436681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).