N-[3-[4-(5-amino-3-anilino-1,2,4-triazol-1-yl)-5-methoxy-6-(piperidin-3-ylamino)pyrimidin-2-yl]prop-2-enyl]-1-[(3,4-difluorophenyl)methyl]-6-oxopyrimidine-5-carboxamide

C33H34F2N12O3 — CID 67184484

IUPACN-[3-[4-(5-amino-3-anilino-1,2,4-triazol-1-yl)-5-methoxy-6-(piperidin-3-ylamino)pyrimidin-2-yl]prop-2-enyl]-1-[(3,4-difluorophenyl)methyl]-6-oxopyrimidine-5-carboxamide
SMILESCOc1c(NC2CCCNC2)nc(C=CCNC(=O)c2cncn(Cc3ccc(F)c(F)c3)c2=O)nc1-n1nc(Nc2ccccc2)nc1N
InChIInChI=1S/C33H34F2N12O3/c1-50-27-28(40-22-9-5-13-37-16-22)42-26(43-29(27)47-32(36)44-33(45-47)41-21-7-3-2-4-8-21)10-6-14-39-30(48)23-17-38-19-46(31(23)49)18-20-11-12-24(34)25(35)15-20/h2-4,6-8,10-12,15,17,19,22,37H,5,9,13-14,16,18H2,1H3,(H,39,48)(H,40,42,43)(H3,36,41,44,45)
InChIKeyJLFYXFWKTSXIJR-UHFFFAOYSA-N
MW684.71 g/mol
LogP2.88
Rot. Bonds12

About N-[3-[4-(5-amino-3-anilino-1,2,4-triazol-1-yl)-5-methoxy-6-(piperidin-3-ylamino)pyrimidin-2-yl]prop-2-enyl]-1-[(3,4-difluorophenyl)methyl]-6-oxopyrimidine-5-carboxamide

N-[3-[4-(5-amino-3-anilino-1,2,4-triazol-1-yl)-5-methoxy-6-(piperidin-3-ylamino)pyrimidin-2-yl]prop-2-enyl]-1-[(3,4-difluorophenyl)methyl]-6-oxopyrimidine-5-carboxamide (PubChem CID 67184484) has the molecular formula C33H34F2N12O3 and a molecular weight of 684.71 g/mol. Its IUPAC name is N-[3-[4-(5-amino-3-anilino-1,2,4-triazol-1-yl)-5-methoxy-6-(piperidin-3-ylamino)pyrimidin-2-yl]prop-2-enyl]-1-[(3,4-difluorophenyl)methyl]-6-oxopyrimidine-5-carboxamide.

Molecular Properties

Compound NameN-[3-[4-(5-amino-3-anilino-1,2,4-triazol-1-yl)-5-methoxy-6-(piperidin-3-ylamino)pyrimidin-2-yl]prop-2-enyl]-1-[(3,4-difluorophenyl)methyl]-6-oxopyrimidine-5-carboxamide
PubChem CID67184484
Molecular FormulaC33H34F2N12O3
Molecular Weight684.71 g/mol
Exact Mass684.28
IUPAC NameN-[3-[4-(5-amino-3-anilino-1,2,4-triazol-1-yl)-5-methoxy-6-(piperidin-3-ylamino)pyrimidin-2-yl]prop-2-enyl]-1-[(3,4-difluorophenyl)methyl]-6-oxopyrimidine-5-carboxamide
SMILESCOc1c(NC2CCCNC2)nc(C=CCNC(=O)c2cncn(Cc3ccc(F)c(F)c3)c2=O)nc1-n1nc(Nc2ccccc2)nc1N
InChIInChI=1S/C33H34F2N12O3/c1-50-27-28(40-22-9-5-13-37-16-22)42-26(43-29(27)47-32(36)44-33(45-47)41-21-7-3-2-4-8-21)10-6-14-39-30(48)23-17-38-19-46(31(23)49)18-20-11-12-24(34)25(35)15-20/h2-4,6-8,10-12,15,17,19,22,37H,5,9,13-14,16,18H2,1H3,(H,39,48)(H,40,42,43)(H3,36,41,44,45)
InChIKeyJLFYXFWKTSXIJR-UHFFFAOYSA-N
XLogP2.88
TPSA191.82 Ų
H-Bond Donors5
H-Bond Acceptors14
Rotatable Bonds12
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500684.71
LogP ≤ 52.88
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1014

Analyze N-[3-[4-(5-amino-3-anilino-1,2,4-triazol-1-yl)-5-methoxy-6-(piperidin-3-ylamino)pyrimidin-2-yl]prop-2-enyl]-1-[(3,4-difluorophenyl)methyl]-6-oxopyrimidine-5-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[3-[4-(5-amino-3-anilino-1,2,4-triazol-1-yl)-5-methoxy-6-(piperidin-3-ylamino)pyrimidin-2-yl]prop-2-enyl]-1-[(3,4-difluorophenyl)methyl]-6-oxopyrimidine-5-carboxamide?
The IUPAC name of N-[3-[4-(5-amino-3-anilino-1,2,4-triazol-1-yl)-5-methoxy-6-(piperidin-3-ylamino)pyrimidin-2-yl]prop-2-enyl]-1-[(3,4-difluorophenyl)methyl]-6-oxopyrimidine-5-carboxamide (CID 67184484) is N-[3-[4-(5-amino-3-anilino-1,2,4-triazol-1-yl)-5-methoxy-6-(piperidin-3-ylamino)pyrimidin-2-yl]prop-2-enyl]-1-[(3,4-difluorophenyl)methyl]-6-oxopyrimidine-5-carboxamide.
What is the SMILES notation for N-[3-[4-(5-amino-3-anilino-1,2,4-triazol-1-yl)-5-methoxy-6-(piperidin-3-ylamino)pyrimidin-2-yl]prop-2-enyl]-1-[(3,4-difluorophenyl)methyl]-6-oxopyrimidine-5-carboxamide?
The canonical SMILES for N-[3-[4-(5-amino-3-anilino-1,2,4-triazol-1-yl)-5-methoxy-6-(piperidin-3-ylamino)pyrimidin-2-yl]prop-2-enyl]-1-[(3,4-difluorophenyl)methyl]-6-oxopyrimidine-5-carboxamide is COc1c(NC2CCCNC2)nc(C=CCNC(=O)c2cncn(Cc3ccc(F)c(F)c3)c2=O)nc1-n1nc(Nc2ccccc2)nc1N.
What is the InChIKey of N-[3-[4-(5-amino-3-anilino-1,2,4-triazol-1-yl)-5-methoxy-6-(piperidin-3-ylamino)pyrimidin-2-yl]prop-2-enyl]-1-[(3,4-difluorophenyl)methyl]-6-oxopyrimidine-5-carboxamide?
The InChIKey is JLFYXFWKTSXIJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H34F2N12O3/c1-50-27-28(40-22-9-5-13-37-16-22)42-26(43-29(27)47-32(36)44-33(45-47)41-21-7-3-2-4-8-21)10-6-14-39-30(48)23-17-38-19-46(31(23)49)18-20-11-12-24(34)25(35)15-20/h2-4,6-8,10-12,15,17,19,22,37H,5,9,13-14,16,18H2,1H3,(H,39,48)(H,40,42,43)(H3,36,41,44,45).
What are the key properties of N-[3-[4-(5-amino-3-anilino-1,2,4-triazol-1-yl)-5-methoxy-6-(piperidin-3-ylamino)pyrimidin-2-yl]prop-2-enyl]-1-[(3,4-difluorophenyl)methyl]-6-oxopyrimidine-5-carboxamide?
N-[3-[4-(5-amino-3-anilino-1,2,4-triazol-1-yl)-5-methoxy-6-(piperidin-3-ylamino)pyrimidin-2-yl]prop-2-enyl]-1-[(3,4-difluorophenyl)methyl]-6-oxopyrimidine-5-carboxamide has a molecular weight of 684.71 g/mol, XLogP of 2.88, 12 rotatable bonds, 5 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[4-(5-amino-3-anilino-1,2,4-triazol-1-yl)-5-methoxy-6-(piperidin-3-ylamino)pyrimidin-2-yl]prop-2-enyl]-1-[(3,4-difluorophenyl)methyl]-6-oxopyrimidine-5-carboxamide is sourced from PubChem (CID 67184484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).