2-[4-[4-[(3S)-3-aminopiperidin-1-yl]-6-[[2-(2-fluoro-6-methoxyphenyl)pyrimidin-4-yl]amino]-3-pyridinyl]pyrazol-1-yl]ethanol;hydrochloride

C26H30ClFN8O2 — CID 172626716

IUPAC2-[4-[4-[(3S)-3-aminopiperidin-1-yl]-6-[[2-(2-fluoro-6-methoxyphenyl)pyrimidin-4-yl]amino]-3-pyridinyl]pyrazol-1-yl]ethanol;hydrochloride
SMILESCOc1cccc(F)c1-c1nccc(Nc2cc(N3CCC[C@H](N)C3)c(-c3cnn(CCO)c3)cn2)n1.Cl
InChIInChI=1S/C26H29FN8O2.ClH/c1-37-22-6-2-5-20(27)25(22)26-29-8-7-23(33-26)32-24-12-21(34-9-3-4-18(28)16-34)19(14-30-24)17-13-31-35(15-17)10-11-36;/h2,5-8,12-15,18,36H,3-4,9-11,16,28H2,1H3,(H,29,30,32,33);1H/t18-;/m0./s1
InChIKeySWPBHQVYXHFBDM-FERBBOLQSA-N
MW541.03 g/mol
LogP3.63
Rot. Bonds8

About 2-[4-[4-[(3S)-3-aminopiperidin-1-yl]-6-[[2-(2-fluoro-6-methoxyphenyl)pyrimidin-4-yl]amino]-3-pyridinyl]pyrazol-1-yl]ethanol;hydrochloride

2-[4-[4-[(3S)-3-aminopiperidin-1-yl]-6-[[2-(2-fluoro-6-methoxyphenyl)pyrimidin-4-yl]amino]-3-pyridinyl]pyrazol-1-yl]ethanol;hydrochloride (PubChem CID 172626716) has the molecular formula C26H30ClFN8O2 and a molecular weight of 541.03 g/mol. Its IUPAC name is 2-[4-[4-[(3S)-3-aminopiperidin-1-yl]-6-[[2-(2-fluoro-6-methoxyphenyl)pyrimidin-4-yl]amino]-3-pyridinyl]pyrazol-1-yl]ethanol;hydrochloride.

Molecular Properties

Compound Name2-[4-[4-[(3S)-3-aminopiperidin-1-yl]-6-[[2-(2-fluoro-6-methoxyphenyl)pyrimidin-4-yl]amino]-3-pyridinyl]pyrazol-1-yl]ethanol;hydrochloride
PubChem CID172626716
Molecular FormulaC26H30ClFN8O2
Molecular Weight541.03 g/mol
Exact Mass540.22
IUPAC Name2-[4-[4-[(3S)-3-aminopiperidin-1-yl]-6-[[2-(2-fluoro-6-methoxyphenyl)pyrimidin-4-yl]amino]-3-pyridinyl]pyrazol-1-yl]ethanol;hydrochloride
SMILESCOc1cccc(F)c1-c1nccc(Nc2cc(N3CCC[C@H](N)C3)c(-c3cnn(CCO)c3)cn2)n1.Cl
InChIInChI=1S/C26H29FN8O2.ClH/c1-37-22-6-2-5-20(27)25(22)26-29-8-7-23(33-26)32-24-12-21(34-9-3-4-18(28)16-34)19(14-30-24)17-13-31-35(15-17)10-11-36;/h2,5-8,12-15,18,36H,3-4,9-11,16,28H2,1H3,(H,29,30,32,33);1H/t18-;/m0./s1
InChIKeySWPBHQVYXHFBDM-FERBBOLQSA-N
XLogP3.63
TPSA127.24 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500541.03
LogP ≤ 53.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-[(3S)-3-aminopiperidin-1-yl]-6-[[2-(2-fluoro-6-methoxyphenyl)pyrimidin-4-yl]amino]-3-pyridinyl]pyrazol-1-yl]ethanol;hydrochloride?
The IUPAC name of 2-[4-[4-[(3S)-3-aminopiperidin-1-yl]-6-[[2-(2-fluoro-6-methoxyphenyl)pyrimidin-4-yl]amino]-3-pyridinyl]pyrazol-1-yl]ethanol;hydrochloride (CID 172626716) is 2-[4-[4-[(3S)-3-aminopiperidin-1-yl]-6-[[2-(2-fluoro-6-methoxyphenyl)pyrimidin-4-yl]amino]-3-pyridinyl]pyrazol-1-yl]ethanol;hydrochloride.
What is the SMILES notation for 2-[4-[4-[(3S)-3-aminopiperidin-1-yl]-6-[[2-(2-fluoro-6-methoxyphenyl)pyrimidin-4-yl]amino]-3-pyridinyl]pyrazol-1-yl]ethanol;hydrochloride?
The canonical SMILES for 2-[4-[4-[(3S)-3-aminopiperidin-1-yl]-6-[[2-(2-fluoro-6-methoxyphenyl)pyrimidin-4-yl]amino]-3-pyridinyl]pyrazol-1-yl]ethanol;hydrochloride is COc1cccc(F)c1-c1nccc(Nc2cc(N3CCC[C@H](N)C3)c(-c3cnn(CCO)c3)cn2)n1.Cl.
What is the InChIKey of 2-[4-[4-[(3S)-3-aminopiperidin-1-yl]-6-[[2-(2-fluoro-6-methoxyphenyl)pyrimidin-4-yl]amino]-3-pyridinyl]pyrazol-1-yl]ethanol;hydrochloride?
The InChIKey is SWPBHQVYXHFBDM-FERBBOLQSA-N. The full InChI is InChI=1S/C26H29FN8O2.ClH/c1-37-22-6-2-5-20(27)25(22)26-29-8-7-23(33-26)32-24-12-21(34-9-3-4-18(28)16-34)19(14-30-24)17-13-31-35(15-17)10-11-36;/h2,5-8,12-15,18,36H,3-4,9-11,16,28H2,1H3,(H,29,30,32,33);1H/t18-;/m0./s1.
What are the key properties of 2-[4-[4-[(3S)-3-aminopiperidin-1-yl]-6-[[2-(2-fluoro-6-methoxyphenyl)pyrimidin-4-yl]amino]-3-pyridinyl]pyrazol-1-yl]ethanol;hydrochloride?
2-[4-[4-[(3S)-3-aminopiperidin-1-yl]-6-[[2-(2-fluoro-6-methoxyphenyl)pyrimidin-4-yl]amino]-3-pyridinyl]pyrazol-1-yl]ethanol;hydrochloride has a molecular weight of 541.03 g/mol, XLogP of 3.63, 8 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-[(3S)-3-aminopiperidin-1-yl]-6-[[2-(2-fluoro-6-methoxyphenyl)pyrimidin-4-yl]amino]-3-pyridinyl]pyrazol-1-yl]ethanol;hydrochloride is sourced from PubChem (CID 172626716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).