2-(dimethylamino)-4-[(3S)-1-(1-ethyl-5-methylpyrazole-4-carbonyl)pyrrolidin-3-yl]-N-(2-methoxyethyl)pyrimidine-5-carboxamide

C21H31N7O3 — CID 164642856

IUPAC2-(dimethylamino)-4-[(3S)-1-(1-ethyl-5-methylpyrazole-4-carbonyl)pyrrolidin-3-yl]-N-(2-methoxyethyl)pyrimidine-5-carboxamide
SMILESCCn1ncc(C(=O)N2CC[C@H](c3nc(N(C)C)ncc3C(=O)NCCOC)C2)c1C
InChIInChI=1S/C21H31N7O3/c1-6-28-14(2)16(12-24-28)20(30)27-9-7-15(13-27)18-17(19(29)22-8-10-31-5)11-23-21(25-18)26(3)4/h11-12,15H,6-10,13H2,1-5H3,(H,22,29)/t15-/m0/s1
InChIKeyJERYLAIPEYFUMK-HNNXBMFYSA-N
MW429.53 g/mol
LogP1.07
Rot. Bonds8

About 2-(dimethylamino)-4-[(3S)-1-(1-ethyl-5-methylpyrazole-4-carbonyl)pyrrolidin-3-yl]-N-(2-methoxyethyl)pyrimidine-5-carboxamide

2-(dimethylamino)-4-[(3S)-1-(1-ethyl-5-methylpyrazole-4-carbonyl)pyrrolidin-3-yl]-N-(2-methoxyethyl)pyrimidine-5-carboxamide (PubChem CID 164642856) has the molecular formula C21H31N7O3 and a molecular weight of 429.53 g/mol. Its IUPAC name is 2-(dimethylamino)-4-[(3S)-1-(1-ethyl-5-methylpyrazole-4-carbonyl)pyrrolidin-3-yl]-N-(2-methoxyethyl)pyrimidine-5-carboxamide.

Molecular Properties

Compound Name2-(dimethylamino)-4-[(3S)-1-(1-ethyl-5-methylpyrazole-4-carbonyl)pyrrolidin-3-yl]-N-(2-methoxyethyl)pyrimidine-5-carboxamide
PubChem CID164642856
Molecular FormulaC21H31N7O3
Molecular Weight429.53 g/mol
Exact Mass429.25
IUPAC Name2-(dimethylamino)-4-[(3S)-1-(1-ethyl-5-methylpyrazole-4-carbonyl)pyrrolidin-3-yl]-N-(2-methoxyethyl)pyrimidine-5-carboxamide
SMILESCCn1ncc(C(=O)N2CC[C@H](c3nc(N(C)C)ncc3C(=O)NCCOC)C2)c1C
InChIInChI=1S/C21H31N7O3/c1-6-28-14(2)16(12-24-28)20(30)27-9-7-15(13-27)18-17(19(29)22-8-10-31-5)11-23-21(25-18)26(3)4/h11-12,15H,6-10,13H2,1-5H3,(H,22,29)/t15-/m0/s1
InChIKeyJERYLAIPEYFUMK-HNNXBMFYSA-N
XLogP1.07
TPSA105.48 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.53
LogP ≤ 51.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(dimethylamino)-4-[(3S)-1-(1-ethyl-5-methylpyrazole-4-carbonyl)pyrrolidin-3-yl]-N-(2-methoxyethyl)pyrimidine-5-carboxamide?
The IUPAC name of 2-(dimethylamino)-4-[(3S)-1-(1-ethyl-5-methylpyrazole-4-carbonyl)pyrrolidin-3-yl]-N-(2-methoxyethyl)pyrimidine-5-carboxamide (CID 164642856) is 2-(dimethylamino)-4-[(3S)-1-(1-ethyl-5-methylpyrazole-4-carbonyl)pyrrolidin-3-yl]-N-(2-methoxyethyl)pyrimidine-5-carboxamide.
What is the SMILES notation for 2-(dimethylamino)-4-[(3S)-1-(1-ethyl-5-methylpyrazole-4-carbonyl)pyrrolidin-3-yl]-N-(2-methoxyethyl)pyrimidine-5-carboxamide?
The canonical SMILES for 2-(dimethylamino)-4-[(3S)-1-(1-ethyl-5-methylpyrazole-4-carbonyl)pyrrolidin-3-yl]-N-(2-methoxyethyl)pyrimidine-5-carboxamide is CCn1ncc(C(=O)N2CC[C@H](c3nc(N(C)C)ncc3C(=O)NCCOC)C2)c1C.
What is the InChIKey of 2-(dimethylamino)-4-[(3S)-1-(1-ethyl-5-methylpyrazole-4-carbonyl)pyrrolidin-3-yl]-N-(2-methoxyethyl)pyrimidine-5-carboxamide?
The InChIKey is JERYLAIPEYFUMK-HNNXBMFYSA-N. The full InChI is InChI=1S/C21H31N7O3/c1-6-28-14(2)16(12-24-28)20(30)27-9-7-15(13-27)18-17(19(29)22-8-10-31-5)11-23-21(25-18)26(3)4/h11-12,15H,6-10,13H2,1-5H3,(H,22,29)/t15-/m0/s1.
What are the key properties of 2-(dimethylamino)-4-[(3S)-1-(1-ethyl-5-methylpyrazole-4-carbonyl)pyrrolidin-3-yl]-N-(2-methoxyethyl)pyrimidine-5-carboxamide?
2-(dimethylamino)-4-[(3S)-1-(1-ethyl-5-methylpyrazole-4-carbonyl)pyrrolidin-3-yl]-N-(2-methoxyethyl)pyrimidine-5-carboxamide has a molecular weight of 429.53 g/mol, XLogP of 1.07, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(dimethylamino)-4-[(3S)-1-(1-ethyl-5-methylpyrazole-4-carbonyl)pyrrolidin-3-yl]-N-(2-methoxyethyl)pyrimidine-5-carboxamide is sourced from PubChem (CID 164642856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).