5-[4-[[(Z)-1,3-diaminopent-2-enylidene]amino]-6-methylpyrimidin-2-yl]-N-[1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-3-methylpyridine-2-carboxamide

C27H29FN10O — CID 142404204

IUPAC5-[4-[[(Z)-1,3-diaminopent-2-enylidene]amino]-6-methylpyrimidin-2-yl]-N-[1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-3-methylpyridine-2-carboxamide
SMILESCC/C(N)=C/C(N)=N/c1cc(C)nc(-c2cnc(C(=O)NC(C)c3ccc(-n4cc(F)cn4)nc3)c(C)c2)n1
InChIInChI=1S/C27H29FN10O/c1-5-21(29)10-22(30)36-23-9-16(3)34-26(37-23)19-8-15(2)25(32-12-19)27(39)35-17(4)18-6-7-24(31-11-18)38-14-20(28)13-33-38/h6-14,17H,5,29H2,1-4H3,(H,35,39)(H2,30,34,36,37)/b21-10-
InChIKeyOJLIVIKUKHKWDZ-FBHDLOMBSA-N
MW528.60 g/mol
LogP3.61
Rot. Bonds8

About 5-[4-[[(Z)-1,3-diaminopent-2-enylidene]amino]-6-methylpyrimidin-2-yl]-N-[1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-3-methylpyridine-2-carboxamide

5-[4-[[(Z)-1,3-diaminopent-2-enylidene]amino]-6-methylpyrimidin-2-yl]-N-[1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-3-methylpyridine-2-carboxamide (PubChem CID 142404204) has the molecular formula C27H29FN10O and a molecular weight of 528.60 g/mol. Its IUPAC name is 5-[4-[[(Z)-1,3-diaminopent-2-enylidene]amino]-6-methylpyrimidin-2-yl]-N-[1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-3-methylpyridine-2-carboxamide.

Molecular Properties

Compound Name5-[4-[[(Z)-1,3-diaminopent-2-enylidene]amino]-6-methylpyrimidin-2-yl]-N-[1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-3-methylpyridine-2-carboxamide
PubChem CID142404204
Molecular FormulaC27H29FN10O
Molecular Weight528.60 g/mol
Exact Mass528.25
IUPAC Name5-[4-[[(Z)-1,3-diaminopent-2-enylidene]amino]-6-methylpyrimidin-2-yl]-N-[1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-3-methylpyridine-2-carboxamide
SMILESCC/C(N)=C/C(N)=N/c1cc(C)nc(-c2cnc(C(=O)NC(C)c3ccc(-n4cc(F)cn4)nc3)c(C)c2)n1
InChIInChI=1S/C27H29FN10O/c1-5-21(29)10-22(30)36-23-9-16(3)34-26(37-23)19-8-15(2)25(32-12-19)27(39)35-17(4)18-6-7-24(31-11-18)38-14-20(28)13-33-38/h6-14,17H,5,29H2,1-4H3,(H,35,39)(H2,30,34,36,37)/b21-10-
InChIKeyOJLIVIKUKHKWDZ-FBHDLOMBSA-N
XLogP3.61
TPSA162.88 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.60
LogP ≤ 53.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[4-[[(Z)-1,3-diaminopent-2-enylidene]amino]-6-methylpyrimidin-2-yl]-N-[1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-3-methylpyridine-2-carboxamide?
The IUPAC name of 5-[4-[[(Z)-1,3-diaminopent-2-enylidene]amino]-6-methylpyrimidin-2-yl]-N-[1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-3-methylpyridine-2-carboxamide (CID 142404204) is 5-[4-[[(Z)-1,3-diaminopent-2-enylidene]amino]-6-methylpyrimidin-2-yl]-N-[1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-3-methylpyridine-2-carboxamide.
What is the SMILES notation for 5-[4-[[(Z)-1,3-diaminopent-2-enylidene]amino]-6-methylpyrimidin-2-yl]-N-[1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-3-methylpyridine-2-carboxamide?
The canonical SMILES for 5-[4-[[(Z)-1,3-diaminopent-2-enylidene]amino]-6-methylpyrimidin-2-yl]-N-[1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-3-methylpyridine-2-carboxamide is CC/C(N)=C/C(N)=N/c1cc(C)nc(-c2cnc(C(=O)NC(C)c3ccc(-n4cc(F)cn4)nc3)c(C)c2)n1.
What is the InChIKey of 5-[4-[[(Z)-1,3-diaminopent-2-enylidene]amino]-6-methylpyrimidin-2-yl]-N-[1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-3-methylpyridine-2-carboxamide?
The InChIKey is OJLIVIKUKHKWDZ-FBHDLOMBSA-N. The full InChI is InChI=1S/C27H29FN10O/c1-5-21(29)10-22(30)36-23-9-16(3)34-26(37-23)19-8-15(2)25(32-12-19)27(39)35-17(4)18-6-7-24(31-11-18)38-14-20(28)13-33-38/h6-14,17H,5,29H2,1-4H3,(H,35,39)(H2,30,34,36,37)/b21-10-.
What are the key properties of 5-[4-[[(Z)-1,3-diaminopent-2-enylidene]amino]-6-methylpyrimidin-2-yl]-N-[1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-3-methylpyridine-2-carboxamide?
5-[4-[[(Z)-1,3-diaminopent-2-enylidene]amino]-6-methylpyrimidin-2-yl]-N-[1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-3-methylpyridine-2-carboxamide has a molecular weight of 528.60 g/mol, XLogP of 3.61, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[[(Z)-1,3-diaminopent-2-enylidene]amino]-6-methylpyrimidin-2-yl]-N-[1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-3-methylpyridine-2-carboxamide is sourced from PubChem (CID 142404204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).