4-[3,4-diamino-6-[(5-methyl-1H-pyrazol-3-yl)amino]-2-pyridinyl]-N-[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-1-methoxycyclohexane-1-carboxamide

C27H33FN10O2 — CID 155329761

IUPAC4-[3,4-diamino-6-[(5-methyl-1H-pyrazol-3-yl)amino]-2-pyridinyl]-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)cc(N)c2N)CC1
InChIInChI=1S/C27H33FN10O2/c1-15-10-22(37-36-15)34-21-11-20(29)24(30)25(35-21)17-6-8-27(40-3,9-7-17)26(39)33-16(2)18-4-5-23(31-12-18)38-14-19(28)13-32-38/h4-5,10-14,16-17H,6-9,30H2,1-3H3,(H,33,39)(H4,29,34,35,36,37)/t16-,17?,27?/m0/s1
InChIKeyUMHHQMHODXWZFT-PHTBVNCWSA-N
MW548.63 g/mol
LogP3.66
Rot. Bonds8

About 4-[3,4-diamino-6-[(5-methyl-1H-pyrazol-3-yl)amino]-2-pyridinyl]-N-[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-1-methoxycyclohexane-1-carboxamide

4-[3,4-diamino-6-[(5-methyl-1H-pyrazol-3-yl)amino]-2-pyridinyl]-N-[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-1-methoxycyclohexane-1-carboxamide (PubChem CID 155329761) has the molecular formula C27H33FN10O2 and a molecular weight of 548.63 g/mol. Its IUPAC name is 4-[3,4-diamino-6-[(5-methyl-1H-pyrazol-3-yl)amino]-2-pyridinyl]-N-[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-1-methoxycyclohexane-1-carboxamide.

Molecular Properties

Compound Name4-[3,4-diamino-6-[(5-methyl-1H-pyrazol-3-yl)amino]-2-pyridinyl]-N-[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-1-methoxycyclohexane-1-carboxamide
PubChem CID155329761
Molecular FormulaC27H33FN10O2
Molecular Weight548.63 g/mol
Exact Mass548.28
IUPAC Name4-[3,4-diamino-6-[(5-methyl-1H-pyrazol-3-yl)amino]-2-pyridinyl]-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)cc(N)c2N)CC1
InChIInChI=1S/C27H33FN10O2/c1-15-10-22(37-36-15)34-21-11-20(29)24(30)25(35-21)17-6-8-27(40-3,9-7-17)26(39)33-16(2)18-4-5-23(31-12-18)38-14-19(28)13-32-38/h4-5,10-14,16-17H,6-9,30H2,1-3H3,(H,33,39)(H4,29,34,35,36,37)/t16-,17?,27?/m0/s1
InChIKeyUMHHQMHODXWZFT-PHTBVNCWSA-N
XLogP3.66
TPSA174.68 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500548.63
LogP ≤ 53.66
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Analyze 4-[3,4-diamino-6-[(5-methyl-1H-pyrazol-3-yl)amino]-2-pyridinyl]-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-[3,4-diamino-6-[(5-methyl-1H-pyrazol-3-yl)amino]-2-pyridinyl]-N-[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-1-methoxycyclohexane-1-carboxamide?
The IUPAC name of 4-[3,4-diamino-6-[(5-methyl-1H-pyrazol-3-yl)amino]-2-pyridinyl]-N-[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-1-methoxycyclohexane-1-carboxamide (CID 155329761) is 4-[3,4-diamino-6-[(5-methyl-1H-pyrazol-3-yl)amino]-2-pyridinyl]-N-[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-1-methoxycyclohexane-1-carboxamide.
What is the SMILES notation for 4-[3,4-diamino-6-[(5-methyl-1H-pyrazol-3-yl)amino]-2-pyridinyl]-N-[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-1-methoxycyclohexane-1-carboxamide?
The canonical SMILES for 4-[3,4-diamino-6-[(5-methyl-1H-pyrazol-3-yl)amino]-2-pyridinyl]-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)cc(N)c2N)CC1.
What is the InChIKey of 4-[3,4-diamino-6-[(5-methyl-1H-pyrazol-3-yl)amino]-2-pyridinyl]-N-[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-1-methoxycyclohexane-1-carboxamide?
The InChIKey is UMHHQMHODXWZFT-PHTBVNCWSA-N. The full InChI is InChI=1S/C27H33FN10O2/c1-15-10-22(37-36-15)34-21-11-20(29)24(30)25(35-21)17-6-8-27(40-3,9-7-17)26(39)33-16(2)18-4-5-23(31-12-18)38-14-19(28)13-32-38/h4-5,10-14,16-17H,6-9,30H2,1-3H3,(H,33,39)(H4,29,34,35,36,37)/t16-,17?,27?/m0/s1.
What are the key properties of 4-[3,4-diamino-6-[(5-methyl-1H-pyrazol-3-yl)amino]-2-pyridinyl]-N-[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-1-methoxycyclohexane-1-carboxamide?
4-[3,4-diamino-6-[(5-methyl-1H-pyrazol-3-yl)amino]-2-pyridinyl]-N-[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-1-methoxycyclohexane-1-carboxamide has a molecular weight of 548.63 g/mol, XLogP of 3.66, 8 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3,4-diamino-6-[(5-methyl-1H-pyrazol-3-yl)amino]-2-pyridinyl]-N-[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-1-methoxycyclohexane-1-carboxamide is sourced from PubChem (CID 155329761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).