1-[4-[6-[5-amino-3-(4-morpholin-4-ylanilino)-1,2,4-triazol-1-yl]pyrimidin-4-yl]-1,4-diazepan-1-yl]-3,3,3-trifluoropropan-1-one

C24H29F3N10O2 — CID 25242527

IUPAC1-[4-[6-[5-amino-3-(4-morpholin-4-ylanilino)-1,2,4-triazol-1-yl]pyrimidin-4-yl]-1,4-diazepan-1-yl]-3,3,3-trifluoropropan-1-one
SMILESNc1nc(Nc2ccc(N3CCOCC3)cc2)nn1-c1cc(N2CCCN(C(=O)CC(F)(F)F)CC2)ncn1
InChIInChI=1S/C24H29F3N10O2/c25-24(26,27)15-21(38)36-7-1-6-35(8-9-36)19-14-20(30-16-29-19)37-22(28)32-23(33-37)31-17-2-4-18(5-3-17)34-10-12-39-13-11-34/h2-5,14,16H,1,6-13,15H2,(H3,28,31,32,33)
InChIKeyOPHNMBPGGZLNPL-UHFFFAOYSA-N
MW546.56 g/mol
LogP2.21
Rot. Bonds6

About 1-[4-[6-[5-amino-3-(4-morpholin-4-ylanilino)-1,2,4-triazol-1-yl]pyrimidin-4-yl]-1,4-diazepan-1-yl]-3,3,3-trifluoropropan-1-one

1-[4-[6-[5-amino-3-(4-morpholin-4-ylanilino)-1,2,4-triazol-1-yl]pyrimidin-4-yl]-1,4-diazepan-1-yl]-3,3,3-trifluoropropan-1-one (PubChem CID 25242527) has the molecular formula C24H29F3N10O2 and a molecular weight of 546.56 g/mol. Its IUPAC name is 1-[4-[6-[5-amino-3-(4-morpholin-4-ylanilino)-1,2,4-triazol-1-yl]pyrimidin-4-yl]-1,4-diazepan-1-yl]-3,3,3-trifluoropropan-1-one.

Molecular Properties

Compound Name1-[4-[6-[5-amino-3-(4-morpholin-4-ylanilino)-1,2,4-triazol-1-yl]pyrimidin-4-yl]-1,4-diazepan-1-yl]-3,3,3-trifluoropropan-1-one
PubChem CID25242527
Molecular FormulaC24H29F3N10O2
Molecular Weight546.56 g/mol
Exact Mass546.24
IUPAC Name1-[4-[6-[5-amino-3-(4-morpholin-4-ylanilino)-1,2,4-triazol-1-yl]pyrimidin-4-yl]-1,4-diazepan-1-yl]-3,3,3-trifluoropropan-1-one
SMILESNc1nc(Nc2ccc(N3CCOCC3)cc2)nn1-c1cc(N2CCCN(C(=O)CC(F)(F)F)CC2)ncn1
InChIInChI=1S/C24H29F3N10O2/c25-24(26,27)15-21(38)36-7-1-6-35(8-9-36)19-14-20(30-16-29-19)37-22(28)32-23(33-37)31-17-2-4-18(5-3-17)34-10-12-39-13-11-34/h2-5,14,16H,1,6-13,15H2,(H3,28,31,32,33)
InChIKeyOPHNMBPGGZLNPL-UHFFFAOYSA-N
XLogP2.21
TPSA130.56 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.56
LogP ≤ 52.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[6-[5-amino-3-(4-morpholin-4-ylanilino)-1,2,4-triazol-1-yl]pyrimidin-4-yl]-1,4-diazepan-1-yl]-3,3,3-trifluoropropan-1-one?
The IUPAC name of 1-[4-[6-[5-amino-3-(4-morpholin-4-ylanilino)-1,2,4-triazol-1-yl]pyrimidin-4-yl]-1,4-diazepan-1-yl]-3,3,3-trifluoropropan-1-one (CID 25242527) is 1-[4-[6-[5-amino-3-(4-morpholin-4-ylanilino)-1,2,4-triazol-1-yl]pyrimidin-4-yl]-1,4-diazepan-1-yl]-3,3,3-trifluoropropan-1-one.
What is the SMILES notation for 1-[4-[6-[5-amino-3-(4-morpholin-4-ylanilino)-1,2,4-triazol-1-yl]pyrimidin-4-yl]-1,4-diazepan-1-yl]-3,3,3-trifluoropropan-1-one?
The canonical SMILES for 1-[4-[6-[5-amino-3-(4-morpholin-4-ylanilino)-1,2,4-triazol-1-yl]pyrimidin-4-yl]-1,4-diazepan-1-yl]-3,3,3-trifluoropropan-1-one is Nc1nc(Nc2ccc(N3CCOCC3)cc2)nn1-c1cc(N2CCCN(C(=O)CC(F)(F)F)CC2)ncn1.
What is the InChIKey of 1-[4-[6-[5-amino-3-(4-morpholin-4-ylanilino)-1,2,4-triazol-1-yl]pyrimidin-4-yl]-1,4-diazepan-1-yl]-3,3,3-trifluoropropan-1-one?
The InChIKey is OPHNMBPGGZLNPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29F3N10O2/c25-24(26,27)15-21(38)36-7-1-6-35(8-9-36)19-14-20(30-16-29-19)37-22(28)32-23(33-37)31-17-2-4-18(5-3-17)34-10-12-39-13-11-34/h2-5,14,16H,1,6-13,15H2,(H3,28,31,32,33).
What are the key properties of 1-[4-[6-[5-amino-3-(4-morpholin-4-ylanilino)-1,2,4-triazol-1-yl]pyrimidin-4-yl]-1,4-diazepan-1-yl]-3,3,3-trifluoropropan-1-one?
1-[4-[6-[5-amino-3-(4-morpholin-4-ylanilino)-1,2,4-triazol-1-yl]pyrimidin-4-yl]-1,4-diazepan-1-yl]-3,3,3-trifluoropropan-1-one has a molecular weight of 546.56 g/mol, XLogP of 2.21, 6 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[6-[5-amino-3-(4-morpholin-4-ylanilino)-1,2,4-triazol-1-yl]pyrimidin-4-yl]-1,4-diazepan-1-yl]-3,3,3-trifluoropropan-1-one is sourced from PubChem (CID 25242527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).