2-[4-[4-[[8-(cyclohexylamino)pyrido[3,4-d]pyrimidin-2-yl]amino]-3-methoxyphenyl]pyrazol-1-yl]ethanol

C25H29N7O2 — CID 73387067

IUPAC2-[4-[4-[[8-(cyclohexylamino)pyrido[3,4-d]pyrimidin-2-yl]amino]-3-methoxyphenyl]pyrazol-1-yl]ethanol
SMILESCOc1cc(-c2cnn(CCO)c2)ccc1Nc1ncc2ccnc(NC3CCCCC3)c2n1
InChIInChI=1S/C25H29N7O2/c1-34-22-13-17(19-15-28-32(16-19)11-12-33)7-8-21(22)30-25-27-14-18-9-10-26-24(23(18)31-25)29-20-5-3-2-4-6-20/h7-10,13-16,20,33H,2-6,11-12H2,1H3,(H,26,29)(H,27,30,31)
InChIKeyWLDAXEWGKOPNLQ-UHFFFAOYSA-N
MW459.55 g/mol
LogP4.38
Rot. Bonds8

About 2-[4-[4-[[8-(cyclohexylamino)pyrido[3,4-d]pyrimidin-2-yl]amino]-3-methoxyphenyl]pyrazol-1-yl]ethanol

2-[4-[4-[[8-(cyclohexylamino)pyrido[3,4-d]pyrimidin-2-yl]amino]-3-methoxyphenyl]pyrazol-1-yl]ethanol (PubChem CID 73387067) has the molecular formula C25H29N7O2 and a molecular weight of 459.55 g/mol. Its IUPAC name is 2-[4-[4-[[8-(cyclohexylamino)pyrido[3,4-d]pyrimidin-2-yl]amino]-3-methoxyphenyl]pyrazol-1-yl]ethanol.

Molecular Properties

Compound Name2-[4-[4-[[8-(cyclohexylamino)pyrido[3,4-d]pyrimidin-2-yl]amino]-3-methoxyphenyl]pyrazol-1-yl]ethanol
PubChem CID73387067
Molecular FormulaC25H29N7O2
Molecular Weight459.55 g/mol
Exact Mass459.24
IUPAC Name2-[4-[4-[[8-(cyclohexylamino)pyrido[3,4-d]pyrimidin-2-yl]amino]-3-methoxyphenyl]pyrazol-1-yl]ethanol
SMILESCOc1cc(-c2cnn(CCO)c2)ccc1Nc1ncc2ccnc(NC3CCCCC3)c2n1
InChIInChI=1S/C25H29N7O2/c1-34-22-13-17(19-15-28-32(16-19)11-12-33)7-8-21(22)30-25-27-14-18-9-10-26-24(23(18)31-25)29-20-5-3-2-4-6-20/h7-10,13-16,20,33H,2-6,11-12H2,1H3,(H,26,29)(H,27,30,31)
InChIKeyWLDAXEWGKOPNLQ-UHFFFAOYSA-N
XLogP4.38
TPSA110.01 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.55
LogP ≤ 54.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-[[8-(cyclohexylamino)pyrido[3,4-d]pyrimidin-2-yl]amino]-3-methoxyphenyl]pyrazol-1-yl]ethanol?
The IUPAC name of 2-[4-[4-[[8-(cyclohexylamino)pyrido[3,4-d]pyrimidin-2-yl]amino]-3-methoxyphenyl]pyrazol-1-yl]ethanol (CID 73387067) is 2-[4-[4-[[8-(cyclohexylamino)pyrido[3,4-d]pyrimidin-2-yl]amino]-3-methoxyphenyl]pyrazol-1-yl]ethanol.
What is the SMILES notation for 2-[4-[4-[[8-(cyclohexylamino)pyrido[3,4-d]pyrimidin-2-yl]amino]-3-methoxyphenyl]pyrazol-1-yl]ethanol?
The canonical SMILES for 2-[4-[4-[[8-(cyclohexylamino)pyrido[3,4-d]pyrimidin-2-yl]amino]-3-methoxyphenyl]pyrazol-1-yl]ethanol is COc1cc(-c2cnn(CCO)c2)ccc1Nc1ncc2ccnc(NC3CCCCC3)c2n1.
What is the InChIKey of 2-[4-[4-[[8-(cyclohexylamino)pyrido[3,4-d]pyrimidin-2-yl]amino]-3-methoxyphenyl]pyrazol-1-yl]ethanol?
The InChIKey is WLDAXEWGKOPNLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N7O2/c1-34-22-13-17(19-15-28-32(16-19)11-12-33)7-8-21(22)30-25-27-14-18-9-10-26-24(23(18)31-25)29-20-5-3-2-4-6-20/h7-10,13-16,20,33H,2-6,11-12H2,1H3,(H,26,29)(H,27,30,31).
What are the key properties of 2-[4-[4-[[8-(cyclohexylamino)pyrido[3,4-d]pyrimidin-2-yl]amino]-3-methoxyphenyl]pyrazol-1-yl]ethanol?
2-[4-[4-[[8-(cyclohexylamino)pyrido[3,4-d]pyrimidin-2-yl]amino]-3-methoxyphenyl]pyrazol-1-yl]ethanol has a molecular weight of 459.55 g/mol, XLogP of 4.38, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-[[8-(cyclohexylamino)pyrido[3,4-d]pyrimidin-2-yl]amino]-3-methoxyphenyl]pyrazol-1-yl]ethanol is sourced from PubChem (CID 73387067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).