N-[2-(diethylamino)-4-[1-[4-(1-methyl-2-oxoimidazo[4,5-b]pyridin-3-yl)phenyl]propan-2-ylamino]pyrimidin-5-yl]-N-ethylpyrrolidine-1-carboxamide

C31H41N9O2 — CID 176800257

IUPACN-[2-(diethylamino)-4-[1-[4-(1-methyl-2-oxoimidazo[4,5-b]pyridin-3-yl)phenyl]propan-2-ylamino]pyrimidin-5-yl]-N-ethylpyrrolidine-1-carboxamide
SMILESCCN(CC)c1ncc(N(CC)C(=O)N2CCCC2)c(NC(C)Cc2ccc(-n3c(=O)n(C)c4cccnc43)cc2)n1
InChIInChI=1S/C31H41N9O2/c1-6-37(7-2)29-33-21-26(39(8-3)31(42)38-18-9-10-19-38)27(35-29)34-22(4)20-23-13-15-24(16-14-23)40-28-25(12-11-17-32-28)36(5)30(40)41/h11-17,21-22H,6-10,18-20H2,1-5H3,(H,33,34,35)
InChIKeyLDESOHCZMGWYAT-UHFFFAOYSA-N
MW571.73 g/mol
LogP4.45
Rot. Bonds10

About N-[2-(diethylamino)-4-[1-[4-(1-methyl-2-oxoimidazo[4,5-b]pyridin-3-yl)phenyl]propan-2-ylamino]pyrimidin-5-yl]-N-ethylpyrrolidine-1-carboxamide

N-[2-(diethylamino)-4-[1-[4-(1-methyl-2-oxoimidazo[4,5-b]pyridin-3-yl)phenyl]propan-2-ylamino]pyrimidin-5-yl]-N-ethylpyrrolidine-1-carboxamide (PubChem CID 176800257) has the molecular formula C31H41N9O2 and a molecular weight of 571.73 g/mol. Its IUPAC name is N-[2-(diethylamino)-4-[1-[4-(1-methyl-2-oxoimidazo[4,5-b]pyridin-3-yl)phenyl]propan-2-ylamino]pyrimidin-5-yl]-N-ethylpyrrolidine-1-carboxamide.

Molecular Properties

Compound NameN-[2-(diethylamino)-4-[1-[4-(1-methyl-2-oxoimidazo[4,5-b]pyridin-3-yl)phenyl]propan-2-ylamino]pyrimidin-5-yl]-N-ethylpyrrolidine-1-carboxamide
PubChem CID176800257
Molecular FormulaC31H41N9O2
Molecular Weight571.73 g/mol
Exact Mass571.34
IUPAC NameN-[2-(diethylamino)-4-[1-[4-(1-methyl-2-oxoimidazo[4,5-b]pyridin-3-yl)phenyl]propan-2-ylamino]pyrimidin-5-yl]-N-ethylpyrrolidine-1-carboxamide
SMILESCCN(CC)c1ncc(N(CC)C(=O)N2CCCC2)c(NC(C)Cc2ccc(-n3c(=O)n(C)c4cccnc43)cc2)n1
InChIInChI=1S/C31H41N9O2/c1-6-37(7-2)29-33-21-26(39(8-3)31(42)38-18-9-10-19-38)27(35-29)34-22(4)20-23-13-15-24(16-14-23)40-28-25(12-11-17-32-28)36(5)30(40)41/h11-17,21-22H,6-10,18-20H2,1-5H3,(H,33,34,35)
InChIKeyLDESOHCZMGWYAT-UHFFFAOYSA-N
XLogP4.45
TPSA104.42 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500571.73
LogP ≤ 54.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

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CID 5329416
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CID 11606400
(S)-1-ethyl-3-(1-(2-(1-phenylethylamino)pyrimidin-4-yl)-1H-benzo[d]imidazol-5-yl)imidazolidin-2-one
CID 18342784
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CID 54580803
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CID 90454349

Frequently Asked Questions

What is the IUPAC name of N-[2-(diethylamino)-4-[1-[4-(1-methyl-2-oxoimidazo[4,5-b]pyridin-3-yl)phenyl]propan-2-ylamino]pyrimidin-5-yl]-N-ethylpyrrolidine-1-carboxamide?
The IUPAC name of N-[2-(diethylamino)-4-[1-[4-(1-methyl-2-oxoimidazo[4,5-b]pyridin-3-yl)phenyl]propan-2-ylamino]pyrimidin-5-yl]-N-ethylpyrrolidine-1-carboxamide (CID 176800257) is N-[2-(diethylamino)-4-[1-[4-(1-methyl-2-oxoimidazo[4,5-b]pyridin-3-yl)phenyl]propan-2-ylamino]pyrimidin-5-yl]-N-ethylpyrrolidine-1-carboxamide.
What is the SMILES notation for N-[2-(diethylamino)-4-[1-[4-(1-methyl-2-oxoimidazo[4,5-b]pyridin-3-yl)phenyl]propan-2-ylamino]pyrimidin-5-yl]-N-ethylpyrrolidine-1-carboxamide?
The canonical SMILES for N-[2-(diethylamino)-4-[1-[4-(1-methyl-2-oxoimidazo[4,5-b]pyridin-3-yl)phenyl]propan-2-ylamino]pyrimidin-5-yl]-N-ethylpyrrolidine-1-carboxamide is CCN(CC)c1ncc(N(CC)C(=O)N2CCCC2)c(NC(C)Cc2ccc(-n3c(=O)n(C)c4cccnc43)cc2)n1.
What is the InChIKey of N-[2-(diethylamino)-4-[1-[4-(1-methyl-2-oxoimidazo[4,5-b]pyridin-3-yl)phenyl]propan-2-ylamino]pyrimidin-5-yl]-N-ethylpyrrolidine-1-carboxamide?
The InChIKey is LDESOHCZMGWYAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H41N9O2/c1-6-37(7-2)29-33-21-26(39(8-3)31(42)38-18-9-10-19-38)27(35-29)34-22(4)20-23-13-15-24(16-14-23)40-28-25(12-11-17-32-28)36(5)30(40)41/h11-17,21-22H,6-10,18-20H2,1-5H3,(H,33,34,35).
What are the key properties of N-[2-(diethylamino)-4-[1-[4-(1-methyl-2-oxoimidazo[4,5-b]pyridin-3-yl)phenyl]propan-2-ylamino]pyrimidin-5-yl]-N-ethylpyrrolidine-1-carboxamide?
N-[2-(diethylamino)-4-[1-[4-(1-methyl-2-oxoimidazo[4,5-b]pyridin-3-yl)phenyl]propan-2-ylamino]pyrimidin-5-yl]-N-ethylpyrrolidine-1-carboxamide has a molecular weight of 571.73 g/mol, XLogP of 4.45, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(diethylamino)-4-[1-[4-(1-methyl-2-oxoimidazo[4,5-b]pyridin-3-yl)phenyl]propan-2-ylamino]pyrimidin-5-yl]-N-ethylpyrrolidine-1-carboxamide is sourced from PubChem (CID 176800257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).