N-[(2S,3E,5E)-6-(4-fluoropyrazol-1-yl)-3-methyl-6-(methylideneamino)hexa-3,5-dien-2-yl]-4-[4-methyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]cyclohex-3-ene-1-carboxamide

C27H32FN9O — CID 129101725

IUPACN-[(2S,3E,5E)-6-(4-fluoropyrazol-1-yl)-3-methyl-6-(methylideneamino)hexa-3,5-dien-2-yl]-4-[4-methyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]cyclohex-3-ene-1-carboxamide
SMILESC=N/C(=C\C=C(/C)[C@H](C)NC(=O)C1CC=C(c2nc(C)cc(Nc3cc(C)[nH]n3)n2)CC1)n1cc(F)cn1
InChIInChI=1S/C27H32FN9O/c1-16(6-11-25(29-5)37-15-22(28)14-30-37)19(4)32-27(38)21-9-7-20(8-10-21)26-31-17(2)12-23(34-26)33-24-13-18(3)35-36-24/h6-7,11-15,19,21H,5,8-10H2,1-4H3,(H,32,38)(H2,31,33,34,35,36)/b16-6+,25-11+/t19-,21?/m0/s1
InChIKeyTYGUCXXWLFCQOV-UGLDQBTESA-N
MW517.61 g/mol
LogP4.73
Rot. Bonds9

About N-[(2S,3E,5E)-6-(4-fluoropyrazol-1-yl)-3-methyl-6-(methylideneamino)hexa-3,5-dien-2-yl]-4-[4-methyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]cyclohex-3-ene-1-carboxamide

N-[(2S,3E,5E)-6-(4-fluoropyrazol-1-yl)-3-methyl-6-(methylideneamino)hexa-3,5-dien-2-yl]-4-[4-methyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]cyclohex-3-ene-1-carboxamide (PubChem CID 129101725) has the molecular formula C27H32FN9O and a molecular weight of 517.61 g/mol. Its IUPAC name is N-[(2S,3E,5E)-6-(4-fluoropyrazol-1-yl)-3-methyl-6-(methylideneamino)hexa-3,5-dien-2-yl]-4-[4-methyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]cyclohex-3-ene-1-carboxamide.

Molecular Properties

Compound NameN-[(2S,3E,5E)-6-(4-fluoropyrazol-1-yl)-3-methyl-6-(methylideneamino)hexa-3,5-dien-2-yl]-4-[4-methyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]cyclohex-3-ene-1-carboxamide
PubChem CID129101725
Molecular FormulaC27H32FN9O
Molecular Weight517.61 g/mol
Exact Mass517.27
IUPAC NameN-[(2S,3E,5E)-6-(4-fluoropyrazol-1-yl)-3-methyl-6-(methylideneamino)hexa-3,5-dien-2-yl]-4-[4-methyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]cyclohex-3-ene-1-carboxamide
SMILESC=N/C(=C\C=C(/C)[C@H](C)NC(=O)C1CC=C(c2nc(C)cc(Nc3cc(C)[nH]n3)n2)CC1)n1cc(F)cn1
InChIInChI=1S/C27H32FN9O/c1-16(6-11-25(29-5)37-15-22(28)14-30-37)19(4)32-27(38)21-9-7-20(8-10-21)26-31-17(2)12-23(34-26)33-24-13-18(3)35-36-24/h6-7,11-15,19,21H,5,8-10H2,1-4H3,(H,32,38)(H2,31,33,34,35,36)/b16-6+,25-11+/t19-,21?/m0/s1
InChIKeyTYGUCXXWLFCQOV-UGLDQBTESA-N
XLogP4.73
TPSA125.77 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.61
LogP ≤ 54.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(2S,3E,5E)-6-(4-fluoropyrazol-1-yl)-3-methyl-6-(methylideneamino)hexa-3,5-dien-2-yl]-4-[4-methyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]cyclohex-3-ene-1-carboxamide?
The IUPAC name of N-[(2S,3E,5E)-6-(4-fluoropyrazol-1-yl)-3-methyl-6-(methylideneamino)hexa-3,5-dien-2-yl]-4-[4-methyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]cyclohex-3-ene-1-carboxamide (CID 129101725) is N-[(2S,3E,5E)-6-(4-fluoropyrazol-1-yl)-3-methyl-6-(methylideneamino)hexa-3,5-dien-2-yl]-4-[4-methyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]cyclohex-3-ene-1-carboxamide.
What is the SMILES notation for N-[(2S,3E,5E)-6-(4-fluoropyrazol-1-yl)-3-methyl-6-(methylideneamino)hexa-3,5-dien-2-yl]-4-[4-methyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]cyclohex-3-ene-1-carboxamide?
The canonical SMILES for N-[(2S,3E,5E)-6-(4-fluoropyrazol-1-yl)-3-methyl-6-(methylideneamino)hexa-3,5-dien-2-yl]-4-[4-methyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]cyclohex-3-ene-1-carboxamide is C=N/C(=C\C=C(/C)[C@H](C)NC(=O)C1CC=C(c2nc(C)cc(Nc3cc(C)[nH]n3)n2)CC1)n1cc(F)cn1.
What is the InChIKey of N-[(2S,3E,5E)-6-(4-fluoropyrazol-1-yl)-3-methyl-6-(methylideneamino)hexa-3,5-dien-2-yl]-4-[4-methyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]cyclohex-3-ene-1-carboxamide?
The InChIKey is TYGUCXXWLFCQOV-UGLDQBTESA-N. The full InChI is InChI=1S/C27H32FN9O/c1-16(6-11-25(29-5)37-15-22(28)14-30-37)19(4)32-27(38)21-9-7-20(8-10-21)26-31-17(2)12-23(34-26)33-24-13-18(3)35-36-24/h6-7,11-15,19,21H,5,8-10H2,1-4H3,(H,32,38)(H2,31,33,34,35,36)/b16-6+,25-11+/t19-,21?/m0/s1.
What are the key properties of N-[(2S,3E,5E)-6-(4-fluoropyrazol-1-yl)-3-methyl-6-(methylideneamino)hexa-3,5-dien-2-yl]-4-[4-methyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]cyclohex-3-ene-1-carboxamide?
N-[(2S,3E,5E)-6-(4-fluoropyrazol-1-yl)-3-methyl-6-(methylideneamino)hexa-3,5-dien-2-yl]-4-[4-methyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]cyclohex-3-ene-1-carboxamide has a molecular weight of 517.61 g/mol, XLogP of 4.73, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S,3E,5E)-6-(4-fluoropyrazol-1-yl)-3-methyl-6-(methylideneamino)hexa-3,5-dien-2-yl]-4-[4-methyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]cyclohex-3-ene-1-carboxamide is sourced from PubChem (CID 129101725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).