N-methyl-5-(methylamino)-3-[1-oxo-1-[[2-(2-pyrrolidin-1-ylpyrimidin-5-yl)pyrimidin-4-yl]amino]propan-2-yl]imidazole-4-carboxamide

C21H26N10O2 — CID 123823625

IUPACN-methyl-5-(methylamino)-3-[1-oxo-1-[[2-(2-pyrrolidin-1-ylpyrimidin-5-yl)pyrimidin-4-yl]amino]propan-2-yl]imidazole-4-carboxamide
SMILESCNC(=O)c1c(NC)ncn1C(C)C(=O)Nc1ccnc(-c2cnc(N3CCCC3)nc2)n1
InChIInChI=1S/C21H26N10O2/c1-13(31-12-27-18(22-2)16(31)20(33)23-3)19(32)29-15-6-7-24-17(28-15)14-10-25-21(26-11-14)30-8-4-5-9-30/h6-7,10-13,22H,4-5,8-9H2,1-3H3,(H,23,33)(H,24,28,29,32)
InChIKeyXQUUBIMBEUAYCN-UHFFFAOYSA-N
MW450.51 g/mol
LogP1.33
Rot. Bonds7

About N-methyl-5-(methylamino)-3-[1-oxo-1-[[2-(2-pyrrolidin-1-ylpyrimidin-5-yl)pyrimidin-4-yl]amino]propan-2-yl]imidazole-4-carboxamide

N-methyl-5-(methylamino)-3-[1-oxo-1-[[2-(2-pyrrolidin-1-ylpyrimidin-5-yl)pyrimidin-4-yl]amino]propan-2-yl]imidazole-4-carboxamide (PubChem CID 123823625) has the molecular formula C21H26N10O2 and a molecular weight of 450.51 g/mol. Its IUPAC name is N-methyl-5-(methylamino)-3-[1-oxo-1-[[2-(2-pyrrolidin-1-ylpyrimidin-5-yl)pyrimidin-4-yl]amino]propan-2-yl]imidazole-4-carboxamide.

Molecular Properties

Compound NameN-methyl-5-(methylamino)-3-[1-oxo-1-[[2-(2-pyrrolidin-1-ylpyrimidin-5-yl)pyrimidin-4-yl]amino]propan-2-yl]imidazole-4-carboxamide
PubChem CID123823625
Molecular FormulaC21H26N10O2
Molecular Weight450.51 g/mol
Exact Mass450.22
IUPAC NameN-methyl-5-(methylamino)-3-[1-oxo-1-[[2-(2-pyrrolidin-1-ylpyrimidin-5-yl)pyrimidin-4-yl]amino]propan-2-yl]imidazole-4-carboxamide
SMILESCNC(=O)c1c(NC)ncn1C(C)C(=O)Nc1ccnc(-c2cnc(N3CCCC3)nc2)n1
InChIInChI=1S/C21H26N10O2/c1-13(31-12-27-18(22-2)16(31)20(33)23-3)19(32)29-15-6-7-24-17(28-15)14-10-25-21(26-11-14)30-8-4-5-9-30/h6-7,10-13,22H,4-5,8-9H2,1-3H3,(H,23,33)(H,24,28,29,32)
InChIKeyXQUUBIMBEUAYCN-UHFFFAOYSA-N
XLogP1.33
TPSA142.85 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.51
LogP ≤ 51.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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Related Compounds

N-methyl-5-(methylamino)-3-[1-oxo-1-[[2-[2-[3-(trifluoromethyl)azetidin-1-yl]pyrimidin-5-yl]pyrimidin-4-yl]amino]propan-2-yl]imidazole-4-carboxamide
CID 123236324
N-methyl-5-(methylamino)-3-[2-oxo-2-[[2-(2-pyrrolidin-1-ylpyrimidin-5-yl)pyrimidin-4-yl]amino]ethyl]imidazole-4-carboxamide
CID 123673430
3-[(2S)-1-[[6-[2-(2,2-dimethylpyrrolidin-1-yl)pyrimidin-5-yl]pyrazin-2-yl]amino]-1-oxopropan-2-yl]-N-methyl-5-(methylamino)imidazole-4-carboxamide
CID 122419900
(2R)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[2-[2-[(2R)-2-methylpyrrolidin-1-yl]pyrimidin-5-yl]pyrimidin-4-yl]propanamide
CID 126609350
(2S)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[2-[2-(6-fluoro-6-methyl-3-azabicyclo[3.1.0]hexan-3-yl)pyrimidin-5-yl]pyrimidin-4-yl]propanamide
CID 126609354
N-[2-[2-(3-azabicyclo[4.1.0]heptan-3-yl)pyrimidin-5-yl]pyrimidin-4-yl]-2-chloropropanamide
CID 146489767
(2S)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[2-[2-[(2R)-2-(trifluoromethyl)pyrrolidin-1-yl]pyrimidin-5-yl]pyrimidin-4-yl]propanamide
CID 118476092
2-[2-(3,3-difluoroazetidin-1-yl)pyrimidin-5-yl]pyrimidin-4-amine;(2S)-N-[2-[2-(3,3-difluoroazetidin-1-yl)pyrimidin-5-yl]pyrimidin-4-yl]-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)propanamide;(2S)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)propanoic acid;methane
CID 157112315
(2S)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[2-[2-[(2S)-4-methyl-2-(trifluoromethyl)pyrrolidin-1-yl]pyrimidin-5-yl]pyrimidin-4-yl]propanamide
CID 126614774
(2S)-2-[1-(cyanomethyl)-3-methyl-2,6-dioxopurin-7-yl]-N-[2-[2-[(2R)-2-methylpyrrolidin-1-yl]pyrimidin-5-yl]pyrimidin-4-yl]propanamide
CID 146289456
2-(azepan-1-yl)-N-propan-2-ylpyrimidine-5-carboxamide
CID 109246951
2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[2-[3-fluoro-4-(2-methylpyrrolidin-1-yl)phenyl]pyrimidin-4-yl]propanamide
CID 175255590

Frequently Asked Questions

What is the IUPAC name of N-methyl-5-(methylamino)-3-[1-oxo-1-[[2-(2-pyrrolidin-1-ylpyrimidin-5-yl)pyrimidin-4-yl]amino]propan-2-yl]imidazole-4-carboxamide?
The IUPAC name of N-methyl-5-(methylamino)-3-[1-oxo-1-[[2-(2-pyrrolidin-1-ylpyrimidin-5-yl)pyrimidin-4-yl]amino]propan-2-yl]imidazole-4-carboxamide (CID 123823625) is N-methyl-5-(methylamino)-3-[1-oxo-1-[[2-(2-pyrrolidin-1-ylpyrimidin-5-yl)pyrimidin-4-yl]amino]propan-2-yl]imidazole-4-carboxamide.
What is the SMILES notation for N-methyl-5-(methylamino)-3-[1-oxo-1-[[2-(2-pyrrolidin-1-ylpyrimidin-5-yl)pyrimidin-4-yl]amino]propan-2-yl]imidazole-4-carboxamide?
The canonical SMILES for N-methyl-5-(methylamino)-3-[1-oxo-1-[[2-(2-pyrrolidin-1-ylpyrimidin-5-yl)pyrimidin-4-yl]amino]propan-2-yl]imidazole-4-carboxamide is CNC(=O)c1c(NC)ncn1C(C)C(=O)Nc1ccnc(-c2cnc(N3CCCC3)nc2)n1.
What is the InChIKey of N-methyl-5-(methylamino)-3-[1-oxo-1-[[2-(2-pyrrolidin-1-ylpyrimidin-5-yl)pyrimidin-4-yl]amino]propan-2-yl]imidazole-4-carboxamide?
The InChIKey is XQUUBIMBEUAYCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N10O2/c1-13(31-12-27-18(22-2)16(31)20(33)23-3)19(32)29-15-6-7-24-17(28-15)14-10-25-21(26-11-14)30-8-4-5-9-30/h6-7,10-13,22H,4-5,8-9H2,1-3H3,(H,23,33)(H,24,28,29,32).
What are the key properties of N-methyl-5-(methylamino)-3-[1-oxo-1-[[2-(2-pyrrolidin-1-ylpyrimidin-5-yl)pyrimidin-4-yl]amino]propan-2-yl]imidazole-4-carboxamide?
N-methyl-5-(methylamino)-3-[1-oxo-1-[[2-(2-pyrrolidin-1-ylpyrimidin-5-yl)pyrimidin-4-yl]amino]propan-2-yl]imidazole-4-carboxamide has a molecular weight of 450.51 g/mol, XLogP of 1.33, 7 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-5-(methylamino)-3-[1-oxo-1-[[2-(2-pyrrolidin-1-ylpyrimidin-5-yl)pyrimidin-4-yl]amino]propan-2-yl]imidazole-4-carboxamide is sourced from PubChem (CID 123823625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).