4-[4-[[1-[6-[(3S,5R)-4-acetyl-3,5-dimethylpiperazin-1-yl]pyrimidin-4-yl]-5-amino-1,2,4-triazol-3-yl]amino]phenyl]-N-(2,6-difluorophenyl)piperazine-1-carboxamide

C31H36F2N12O2 — CID 25242406

IUPAC4-[4-[[1-[6-[(3S,5R)-4-acetyl-3,5-dimethylpiperazin-1-yl]pyrimidin-4-yl]-5-amino-1,2,4-triazol-3-yl]amino]phenyl]-N-(2,6-difluorophenyl)piperazine-1-carboxamide
SMILESCC(=O)N1[C@H](C)CN(c2cc(-n3nc(Nc4ccc(N5CCN(C(=O)Nc6c(F)cccc6F)CC5)cc4)nc3N)ncn2)C[C@@H]1C
InChIInChI=1S/C31H36F2N12O2/c1-19-16-43(17-20(2)44(19)21(3)46)26-15-27(36-18-35-26)45-29(34)39-30(40-45)37-22-7-9-23(10-8-22)41-11-13-42(14-12-41)31(47)38-28-24(32)5-4-6-25(28)33/h4-10,15,18-20H,11-14,16-17H2,1-3H3,(H,38,47)(H3,34,37,39,40)/t19-,20+
InChIKeyBERABVHFWWPQQP-BGYRXZFFSA-N
MW646.71 g/mol
LogP3.46
Rot. Bonds6

About 4-[4-[[1-[6-[(3S,5R)-4-acetyl-3,5-dimethylpiperazin-1-yl]pyrimidin-4-yl]-5-amino-1,2,4-triazol-3-yl]amino]phenyl]-N-(2,6-difluorophenyl)piperazine-1-carboxamide

4-[4-[[1-[6-[(3S,5R)-4-acetyl-3,5-dimethylpiperazin-1-yl]pyrimidin-4-yl]-5-amino-1,2,4-triazol-3-yl]amino]phenyl]-N-(2,6-difluorophenyl)piperazine-1-carboxamide (PubChem CID 25242406) has the molecular formula C31H36F2N12O2 and a molecular weight of 646.71 g/mol. Its IUPAC name is 4-[4-[[1-[6-[(3S,5R)-4-acetyl-3,5-dimethylpiperazin-1-yl]pyrimidin-4-yl]-5-amino-1,2,4-triazol-3-yl]amino]phenyl]-N-(2,6-difluorophenyl)piperazine-1-carboxamide.

Molecular Properties

Compound Name4-[4-[[1-[6-[(3S,5R)-4-acetyl-3,5-dimethylpiperazin-1-yl]pyrimidin-4-yl]-5-amino-1,2,4-triazol-3-yl]amino]phenyl]-N-(2,6-difluorophenyl)piperazine-1-carboxamide
PubChem CID25242406
Molecular FormulaC31H36F2N12O2
Molecular Weight646.71 g/mol
Exact Mass646.31
IUPAC Name4-[4-[[1-[6-[(3S,5R)-4-acetyl-3,5-dimethylpiperazin-1-yl]pyrimidin-4-yl]-5-amino-1,2,4-triazol-3-yl]amino]phenyl]-N-(2,6-difluorophenyl)piperazine-1-carboxamide
SMILESCC(=O)N1[C@H](C)CN(c2cc(-n3nc(Nc4ccc(N5CCN(C(=O)Nc6c(F)cccc6F)CC5)cc4)nc3N)ncn2)C[C@@H]1C
InChIInChI=1S/C31H36F2N12O2/c1-19-16-43(17-20(2)44(19)21(3)46)26-15-27(36-18-35-26)45-29(34)39-30(40-45)37-22-7-9-23(10-8-22)41-11-13-42(14-12-41)31(47)38-28-24(32)5-4-6-25(28)33/h4-10,15,18-20H,11-14,16-17H2,1-3H3,(H,38,47)(H3,34,37,39,40)/t19-,20+
InChIKeyBERABVHFWWPQQP-BGYRXZFFSA-N
XLogP3.46
TPSA153.67 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500646.71
LogP ≤ 53.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Analyze 4-[4-[[1-[6-[(3S,5R)-4-acetyl-3,5-dimethylpiperazin-1-yl]pyrimidin-4-yl]-5-amino-1,2,4-triazol-3-yl]amino]phenyl]-N-(2,6-difluorophenyl)piperazine-1-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[[1-[6-[(3S,5R)-4-acetyl-3,5-dimethylpiperazin-1-yl]pyrimidin-4-yl]-5-amino-1,2,4-triazol-3-yl]amino]phenyl]-N-(2,6-difluorophenyl)piperazine-1-carboxamide?
The IUPAC name of 4-[4-[[1-[6-[(3S,5R)-4-acetyl-3,5-dimethylpiperazin-1-yl]pyrimidin-4-yl]-5-amino-1,2,4-triazol-3-yl]amino]phenyl]-N-(2,6-difluorophenyl)piperazine-1-carboxamide (CID 25242406) is 4-[4-[[1-[6-[(3S,5R)-4-acetyl-3,5-dimethylpiperazin-1-yl]pyrimidin-4-yl]-5-amino-1,2,4-triazol-3-yl]amino]phenyl]-N-(2,6-difluorophenyl)piperazine-1-carboxamide.
What is the SMILES notation for 4-[4-[[1-[6-[(3S,5R)-4-acetyl-3,5-dimethylpiperazin-1-yl]pyrimidin-4-yl]-5-amino-1,2,4-triazol-3-yl]amino]phenyl]-N-(2,6-difluorophenyl)piperazine-1-carboxamide?
The canonical SMILES for 4-[4-[[1-[6-[(3S,5R)-4-acetyl-3,5-dimethylpiperazin-1-yl]pyrimidin-4-yl]-5-amino-1,2,4-triazol-3-yl]amino]phenyl]-N-(2,6-difluorophenyl)piperazine-1-carboxamide is CC(=O)N1[C@H](C)CN(c2cc(-n3nc(Nc4ccc(N5CCN(C(=O)Nc6c(F)cccc6F)CC5)cc4)nc3N)ncn2)C[C@@H]1C.
What is the InChIKey of 4-[4-[[1-[6-[(3S,5R)-4-acetyl-3,5-dimethylpiperazin-1-yl]pyrimidin-4-yl]-5-amino-1,2,4-triazol-3-yl]amino]phenyl]-N-(2,6-difluorophenyl)piperazine-1-carboxamide?
The InChIKey is BERABVHFWWPQQP-BGYRXZFFSA-N. The full InChI is InChI=1S/C31H36F2N12O2/c1-19-16-43(17-20(2)44(19)21(3)46)26-15-27(36-18-35-26)45-29(34)39-30(40-45)37-22-7-9-23(10-8-22)41-11-13-42(14-12-41)31(47)38-28-24(32)5-4-6-25(28)33/h4-10,15,18-20H,11-14,16-17H2,1-3H3,(H,38,47)(H3,34,37,39,40)/t19-,20+.
What are the key properties of 4-[4-[[1-[6-[(3S,5R)-4-acetyl-3,5-dimethylpiperazin-1-yl]pyrimidin-4-yl]-5-amino-1,2,4-triazol-3-yl]amino]phenyl]-N-(2,6-difluorophenyl)piperazine-1-carboxamide?
4-[4-[[1-[6-[(3S,5R)-4-acetyl-3,5-dimethylpiperazin-1-yl]pyrimidin-4-yl]-5-amino-1,2,4-triazol-3-yl]amino]phenyl]-N-(2,6-difluorophenyl)piperazine-1-carboxamide has a molecular weight of 646.71 g/mol, XLogP of 3.46, 6 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[[1-[6-[(3S,5R)-4-acetyl-3,5-dimethylpiperazin-1-yl]pyrimidin-4-yl]-5-amino-1,2,4-triazol-3-yl]amino]phenyl]-N-(2,6-difluorophenyl)piperazine-1-carboxamide is sourced from PubChem (CID 25242406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).