1-[2-[(3R)-3,4-dimethylpiperazin-1-yl]-5-fluoropyrimidin-4-yl]-N-(2-imidazo[1,2-a]pyridin-3-ylpropan-2-yl)pyrrolidine-3-carboxamide

C25H33FN8O — CID 163367796

IUPAC1-[2-[(3R)-3,4-dimethylpiperazin-1-yl]-5-fluoropyrimidin-4-yl]-N-(2-imidazo[1,2-a]pyridin-3-ylpropan-2-yl)pyrrolidine-3-carboxamide
SMILESC[C@@H]1CN(c2ncc(F)c(N3CCC(C(=O)NC(C)(C)c4cnc5ccccn45)C3)n2)CCN1C
InChIInChI=1S/C25H33FN8O/c1-17-15-33(12-11-31(17)4)24-28-13-19(26)22(29-24)32-10-8-18(16-32)23(35)30-25(2,3)20-14-27-21-7-5-6-9-34(20)21/h5-7,9,13-14,17-18H,8,10-12,15-16H2,1-4H3,(H,30,35)/t17-,18?/m1/s1
InChIKeyYAXDMCDKHVCVCX-QNSVNVJESA-N
MW480.59 g/mol
LogP2.28
Rot. Bonds5

About 1-[2-[(3R)-3,4-dimethylpiperazin-1-yl]-5-fluoropyrimidin-4-yl]-N-(2-imidazo[1,2-a]pyridin-3-ylpropan-2-yl)pyrrolidine-3-carboxamide

1-[2-[(3R)-3,4-dimethylpiperazin-1-yl]-5-fluoropyrimidin-4-yl]-N-(2-imidazo[1,2-a]pyridin-3-ylpropan-2-yl)pyrrolidine-3-carboxamide (PubChem CID 163367796) has the molecular formula C25H33FN8O and a molecular weight of 480.59 g/mol. Its IUPAC name is 1-[2-[(3R)-3,4-dimethylpiperazin-1-yl]-5-fluoropyrimidin-4-yl]-N-(2-imidazo[1,2-a]pyridin-3-ylpropan-2-yl)pyrrolidine-3-carboxamide.

Molecular Properties

Compound Name1-[2-[(3R)-3,4-dimethylpiperazin-1-yl]-5-fluoropyrimidin-4-yl]-N-(2-imidazo[1,2-a]pyridin-3-ylpropan-2-yl)pyrrolidine-3-carboxamide
PubChem CID163367796
Molecular FormulaC25H33FN8O
Molecular Weight480.59 g/mol
Exact Mass480.28
IUPAC Name1-[2-[(3R)-3,4-dimethylpiperazin-1-yl]-5-fluoropyrimidin-4-yl]-N-(2-imidazo[1,2-a]pyridin-3-ylpropan-2-yl)pyrrolidine-3-carboxamide
SMILESC[C@@H]1CN(c2ncc(F)c(N3CCC(C(=O)NC(C)(C)c4cnc5ccccn45)C3)n2)CCN1C
InChIInChI=1S/C25H33FN8O/c1-17-15-33(12-11-31(17)4)24-28-13-19(26)22(29-24)32-10-8-18(16-32)23(35)30-25(2,3)20-14-27-21-7-5-6-9-34(20)21/h5-7,9,13-14,17-18H,8,10-12,15-16H2,1-4H3,(H,30,35)/t17-,18?/m1/s1
InChIKeyYAXDMCDKHVCVCX-QNSVNVJESA-N
XLogP2.28
TPSA81.90 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.59
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[(3R)-3,4-dimethylpiperazin-1-yl]-5-fluoropyrimidin-4-yl]-N-(2-imidazo[1,2-a]pyridin-3-ylpropan-2-yl)pyrrolidine-3-carboxamide?
The IUPAC name of 1-[2-[(3R)-3,4-dimethylpiperazin-1-yl]-5-fluoropyrimidin-4-yl]-N-(2-imidazo[1,2-a]pyridin-3-ylpropan-2-yl)pyrrolidine-3-carboxamide (CID 163367796) is 1-[2-[(3R)-3,4-dimethylpiperazin-1-yl]-5-fluoropyrimidin-4-yl]-N-(2-imidazo[1,2-a]pyridin-3-ylpropan-2-yl)pyrrolidine-3-carboxamide.
What is the SMILES notation for 1-[2-[(3R)-3,4-dimethylpiperazin-1-yl]-5-fluoropyrimidin-4-yl]-N-(2-imidazo[1,2-a]pyridin-3-ylpropan-2-yl)pyrrolidine-3-carboxamide?
The canonical SMILES for 1-[2-[(3R)-3,4-dimethylpiperazin-1-yl]-5-fluoropyrimidin-4-yl]-N-(2-imidazo[1,2-a]pyridin-3-ylpropan-2-yl)pyrrolidine-3-carboxamide is C[C@@H]1CN(c2ncc(F)c(N3CCC(C(=O)NC(C)(C)c4cnc5ccccn45)C3)n2)CCN1C.
What is the InChIKey of 1-[2-[(3R)-3,4-dimethylpiperazin-1-yl]-5-fluoropyrimidin-4-yl]-N-(2-imidazo[1,2-a]pyridin-3-ylpropan-2-yl)pyrrolidine-3-carboxamide?
The InChIKey is YAXDMCDKHVCVCX-QNSVNVJESA-N. The full InChI is InChI=1S/C25H33FN8O/c1-17-15-33(12-11-31(17)4)24-28-13-19(26)22(29-24)32-10-8-18(16-32)23(35)30-25(2,3)20-14-27-21-7-5-6-9-34(20)21/h5-7,9,13-14,17-18H,8,10-12,15-16H2,1-4H3,(H,30,35)/t17-,18?/m1/s1.
What are the key properties of 1-[2-[(3R)-3,4-dimethylpiperazin-1-yl]-5-fluoropyrimidin-4-yl]-N-(2-imidazo[1,2-a]pyridin-3-ylpropan-2-yl)pyrrolidine-3-carboxamide?
1-[2-[(3R)-3,4-dimethylpiperazin-1-yl]-5-fluoropyrimidin-4-yl]-N-(2-imidazo[1,2-a]pyridin-3-ylpropan-2-yl)pyrrolidine-3-carboxamide has a molecular weight of 480.59 g/mol, XLogP of 2.28, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(3R)-3,4-dimethylpiperazin-1-yl]-5-fluoropyrimidin-4-yl]-N-(2-imidazo[1,2-a]pyridin-3-ylpropan-2-yl)pyrrolidine-3-carboxamide is sourced from PubChem (CID 163367796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).