N-[4-[(3S)-3-aminopiperidin-1-yl]-5-[1-[3-(dimethylamino)propyl]pyrazol-4-yl]-2-pyridinyl]-2-(2-fluoro-6-methoxyphenyl)pyrimidin-4-amine;hydrochloride

C29H37ClFN9O — CID 172626422

IUPACN-[4-[(3S)-3-aminopiperidin-1-yl]-5-[1-[3-(dimethylamino)propyl]pyrazol-4-yl]-2-pyridinyl]-2-(2-fluoro-6-methoxyphenyl)pyrimidin-4-amine;hydrochloride
SMILESCOc1cccc(F)c1-c1nccc(Nc2cc(N3CCC[C@H](N)C3)c(-c3cnn(CCCN(C)C)c3)cn2)n1.Cl
InChIInChI=1S/C29H36FN9O.ClH/c1-37(2)12-6-14-39-18-20(16-34-39)22-17-33-27(15-24(22)38-13-5-7-21(31)19-38)35-26-10-11-32-29(36-26)28-23(30)8-4-9-25(28)40-3;/h4,8-11,15-18,21H,5-7,12-14,19,31H2,1-3H3,(H,32,33,35,36);1H/t21-;/m0./s1
InChIKeyYKYVWMQPZYRNAX-BOXHHOBZSA-N
MW582.13 g/mol
LogP4.59
Rot. Bonds10

About N-[4-[(3S)-3-aminopiperidin-1-yl]-5-[1-[3-(dimethylamino)propyl]pyrazol-4-yl]-2-pyridinyl]-2-(2-fluoro-6-methoxyphenyl)pyrimidin-4-amine;hydrochloride

N-[4-[(3S)-3-aminopiperidin-1-yl]-5-[1-[3-(dimethylamino)propyl]pyrazol-4-yl]-2-pyridinyl]-2-(2-fluoro-6-methoxyphenyl)pyrimidin-4-amine;hydrochloride (PubChem CID 172626422) has the molecular formula C29H37ClFN9O and a molecular weight of 582.13 g/mol. Its IUPAC name is N-[4-[(3S)-3-aminopiperidin-1-yl]-5-[1-[3-(dimethylamino)propyl]pyrazol-4-yl]-2-pyridinyl]-2-(2-fluoro-6-methoxyphenyl)pyrimidin-4-amine;hydrochloride.

Molecular Properties

Compound NameN-[4-[(3S)-3-aminopiperidin-1-yl]-5-[1-[3-(dimethylamino)propyl]pyrazol-4-yl]-2-pyridinyl]-2-(2-fluoro-6-methoxyphenyl)pyrimidin-4-amine;hydrochloride
PubChem CID172626422
Molecular FormulaC29H37ClFN9O
Molecular Weight582.13 g/mol
Exact Mass581.28
IUPAC NameN-[4-[(3S)-3-aminopiperidin-1-yl]-5-[1-[3-(dimethylamino)propyl]pyrazol-4-yl]-2-pyridinyl]-2-(2-fluoro-6-methoxyphenyl)pyrimidin-4-amine;hydrochloride
SMILESCOc1cccc(F)c1-c1nccc(Nc2cc(N3CCC[C@H](N)C3)c(-c3cnn(CCCN(C)C)c3)cn2)n1.Cl
InChIInChI=1S/C29H36FN9O.ClH/c1-37(2)12-6-14-39-18-20(16-34-39)22-17-33-27(15-24(22)38-13-5-7-21(31)19-38)35-26-10-11-32-29(36-26)28-23(30)8-4-9-25(28)40-3;/h4,8-11,15-18,21H,5-7,12-14,19,31H2,1-3H3,(H,32,33,35,36);1H/t21-;/m0./s1
InChIKeyYKYVWMQPZYRNAX-BOXHHOBZSA-N
XLogP4.59
TPSA110.25 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500582.13
LogP ≤ 54.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of N-[4-[(3S)-3-aminopiperidin-1-yl]-5-[1-[3-(dimethylamino)propyl]pyrazol-4-yl]-2-pyridinyl]-2-(2-fluoro-6-methoxyphenyl)pyrimidin-4-amine;hydrochloride?
The IUPAC name of N-[4-[(3S)-3-aminopiperidin-1-yl]-5-[1-[3-(dimethylamino)propyl]pyrazol-4-yl]-2-pyridinyl]-2-(2-fluoro-6-methoxyphenyl)pyrimidin-4-amine;hydrochloride (CID 172626422) is N-[4-[(3S)-3-aminopiperidin-1-yl]-5-[1-[3-(dimethylamino)propyl]pyrazol-4-yl]-2-pyridinyl]-2-(2-fluoro-6-methoxyphenyl)pyrimidin-4-amine;hydrochloride.
What is the SMILES notation for N-[4-[(3S)-3-aminopiperidin-1-yl]-5-[1-[3-(dimethylamino)propyl]pyrazol-4-yl]-2-pyridinyl]-2-(2-fluoro-6-methoxyphenyl)pyrimidin-4-amine;hydrochloride?
The canonical SMILES for N-[4-[(3S)-3-aminopiperidin-1-yl]-5-[1-[3-(dimethylamino)propyl]pyrazol-4-yl]-2-pyridinyl]-2-(2-fluoro-6-methoxyphenyl)pyrimidin-4-amine;hydrochloride is COc1cccc(F)c1-c1nccc(Nc2cc(N3CCC[C@H](N)C3)c(-c3cnn(CCCN(C)C)c3)cn2)n1.Cl.
What is the InChIKey of N-[4-[(3S)-3-aminopiperidin-1-yl]-5-[1-[3-(dimethylamino)propyl]pyrazol-4-yl]-2-pyridinyl]-2-(2-fluoro-6-methoxyphenyl)pyrimidin-4-amine;hydrochloride?
The InChIKey is YKYVWMQPZYRNAX-BOXHHOBZSA-N. The full InChI is InChI=1S/C29H36FN9O.ClH/c1-37(2)12-6-14-39-18-20(16-34-39)22-17-33-27(15-24(22)38-13-5-7-21(31)19-38)35-26-10-11-32-29(36-26)28-23(30)8-4-9-25(28)40-3;/h4,8-11,15-18,21H,5-7,12-14,19,31H2,1-3H3,(H,32,33,35,36);1H/t21-;/m0./s1.
What are the key properties of N-[4-[(3S)-3-aminopiperidin-1-yl]-5-[1-[3-(dimethylamino)propyl]pyrazol-4-yl]-2-pyridinyl]-2-(2-fluoro-6-methoxyphenyl)pyrimidin-4-amine;hydrochloride?
N-[4-[(3S)-3-aminopiperidin-1-yl]-5-[1-[3-(dimethylamino)propyl]pyrazol-4-yl]-2-pyridinyl]-2-(2-fluoro-6-methoxyphenyl)pyrimidin-4-amine;hydrochloride has a molecular weight of 582.13 g/mol, XLogP of 4.59, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(3S)-3-aminopiperidin-1-yl]-5-[1-[3-(dimethylamino)propyl]pyrazol-4-yl]-2-pyridinyl]-2-(2-fluoro-6-methoxyphenyl)pyrimidin-4-amine;hydrochloride is sourced from PubChem (CID 172626422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).