4-[4-amino-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrido[3,4-d]pyrimidin-8-yl]-N-[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-1-methoxycyclohexane-1-carboxamide

C29H32FN11O2 — CID 164830047

IUPAC4-[4-amino-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrido[3,4-d]pyrimidin-8-yl]-N-[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-1-methoxycyclohexane-1-carboxamide
SMILESCOC1(C(=O)N[C@@H](C)c2ccc(-n3cc(F)cn3)nc2)CCC(c2nc(Nc3cc(C)[nH]n3)cc3c(N)ncnc23)CC1
InChIInChI=1S/C29H32FN11O2/c1-16-10-23(40-39-16)37-22-11-21-26(33-15-34-27(21)31)25(38-22)18-6-8-29(43-3,9-7-18)28(42)36-17(2)19-4-5-24(32-12-19)41-14-20(30)13-35-41/h4-5,10-15,17-18H,6-9H2,1-3H3,(H,36,42)(H2,31,33,34)(H2,37,38,39,40)/t17-,18?,29?/m0/s1
InChIKeySJAXDJUMWHRQAB-XNSWBKEBSA-N
MW585.65 g/mol
LogP4.02
Rot. Bonds8

About 4-[4-amino-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrido[3,4-d]pyrimidin-8-yl]-N-[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-1-methoxycyclohexane-1-carboxamide

4-[4-amino-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrido[3,4-d]pyrimidin-8-yl]-N-[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-1-methoxycyclohexane-1-carboxamide (PubChem CID 164830047) has the molecular formula C29H32FN11O2 and a molecular weight of 585.65 g/mol. Its IUPAC name is 4-[4-amino-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrido[3,4-d]pyrimidin-8-yl]-N-[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-1-methoxycyclohexane-1-carboxamide.

Molecular Properties

Compound Name4-[4-amino-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrido[3,4-d]pyrimidin-8-yl]-N-[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-1-methoxycyclohexane-1-carboxamide
PubChem CID164830047
Molecular FormulaC29H32FN11O2
Molecular Weight585.65 g/mol
Exact Mass585.27
IUPAC Name4-[4-amino-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrido[3,4-d]pyrimidin-8-yl]-N-[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-1-methoxycyclohexane-1-carboxamide
SMILESCOC1(C(=O)N[C@@H](C)c2ccc(-n3cc(F)cn3)nc2)CCC(c2nc(Nc3cc(C)[nH]n3)cc3c(N)ncnc23)CC1
InChIInChI=1S/C29H32FN11O2/c1-16-10-23(40-39-16)37-22-11-21-26(33-15-34-27(21)31)25(38-22)18-6-8-29(43-3,9-7-18)28(42)36-17(2)19-4-5-24(32-12-19)41-14-20(30)13-35-41/h4-5,10-15,17-18H,6-9H2,1-3H3,(H,36,42)(H2,31,33,34)(H2,37,38,39,40)/t17-,18?,29?/m0/s1
InChIKeySJAXDJUMWHRQAB-XNSWBKEBSA-N
XLogP4.02
TPSA174.44 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500585.65
LogP ≤ 54.02
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Analyze 4-[4-amino-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrido[3,4-d]pyrimidin-8-yl]-N-[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-1-methoxycyclohexane-1-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[4-amino-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrido[3,4-d]pyrimidin-8-yl]-N-[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-1-methoxycyclohexane-1-carboxamide?
The IUPAC name of 4-[4-amino-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrido[3,4-d]pyrimidin-8-yl]-N-[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-1-methoxycyclohexane-1-carboxamide (CID 164830047) is 4-[4-amino-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrido[3,4-d]pyrimidin-8-yl]-N-[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-1-methoxycyclohexane-1-carboxamide.
What is the SMILES notation for 4-[4-amino-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrido[3,4-d]pyrimidin-8-yl]-N-[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-1-methoxycyclohexane-1-carboxamide?
The canonical SMILES for 4-[4-amino-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrido[3,4-d]pyrimidin-8-yl]-N-[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-1-methoxycyclohexane-1-carboxamide is COC1(C(=O)N[C@@H](C)c2ccc(-n3cc(F)cn3)nc2)CCC(c2nc(Nc3cc(C)[nH]n3)cc3c(N)ncnc23)CC1.
What is the InChIKey of 4-[4-amino-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrido[3,4-d]pyrimidin-8-yl]-N-[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-1-methoxycyclohexane-1-carboxamide?
The InChIKey is SJAXDJUMWHRQAB-XNSWBKEBSA-N. The full InChI is InChI=1S/C29H32FN11O2/c1-16-10-23(40-39-16)37-22-11-21-26(33-15-34-27(21)31)25(38-22)18-6-8-29(43-3,9-7-18)28(42)36-17(2)19-4-5-24(32-12-19)41-14-20(30)13-35-41/h4-5,10-15,17-18H,6-9H2,1-3H3,(H,36,42)(H2,31,33,34)(H2,37,38,39,40)/t17-,18?,29?/m0/s1.
What are the key properties of 4-[4-amino-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrido[3,4-d]pyrimidin-8-yl]-N-[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-1-methoxycyclohexane-1-carboxamide?
4-[4-amino-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrido[3,4-d]pyrimidin-8-yl]-N-[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-1-methoxycyclohexane-1-carboxamide has a molecular weight of 585.65 g/mol, XLogP of 4.02, 8 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-amino-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrido[3,4-d]pyrimidin-8-yl]-N-[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-1-methoxycyclohexane-1-carboxamide is sourced from PubChem (CID 164830047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).