N-[[(2S,4S)-1-[2-(dimethylamino)pyrimidin-4-yl]-4-fluoropyrrolidin-2-yl]methyl]-2-methyl-1H-imidazole-5-carboxamide

C16H22FN7O — CID 128991268

IUPACN-[[(2S,4S)-1-[2-(dimethylamino)pyrimidin-4-yl]-4-fluoropyrrolidin-2-yl]methyl]-2-methyl-1H-imidazole-5-carboxamide
SMILESCc1ncc(C(=O)NC[C@@H]2C[C@H](F)CN2c2ccnc(N(C)C)n2)[nH]1
InChIInChI=1S/C16H22FN7O/c1-10-19-8-13(21-10)15(25)20-7-12-6-11(17)9-24(12)14-4-5-18-16(22-14)23(2)3/h4-5,8,11-12H,6-7,9H2,1-3H3,(H,19,21)(H,20,25)/t11-,12-/m0/s1
InChIKeyPESBYCFMPVYUDU-RYUDHWBXSA-N
MW347.40 g/mol
LogP0.92
Rot. Bonds5

About N-[[(2S,4S)-1-[2-(dimethylamino)pyrimidin-4-yl]-4-fluoropyrrolidin-2-yl]methyl]-2-methyl-1H-imidazole-5-carboxamide

N-[[(2S,4S)-1-[2-(dimethylamino)pyrimidin-4-yl]-4-fluoropyrrolidin-2-yl]methyl]-2-methyl-1H-imidazole-5-carboxamide (PubChem CID 128991268) has the molecular formula C16H22FN7O and a molecular weight of 347.40 g/mol. Its IUPAC name is N-[[(2S,4S)-1-[2-(dimethylamino)pyrimidin-4-yl]-4-fluoropyrrolidin-2-yl]methyl]-2-methyl-1H-imidazole-5-carboxamide.

Molecular Properties

Compound NameN-[[(2S,4S)-1-[2-(dimethylamino)pyrimidin-4-yl]-4-fluoropyrrolidin-2-yl]methyl]-2-methyl-1H-imidazole-5-carboxamide
PubChem CID128991268
Molecular FormulaC16H22FN7O
Molecular Weight347.40 g/mol
Exact Mass347.19
IUPAC NameN-[[(2S,4S)-1-[2-(dimethylamino)pyrimidin-4-yl]-4-fluoropyrrolidin-2-yl]methyl]-2-methyl-1H-imidazole-5-carboxamide
SMILESCc1ncc(C(=O)NC[C@@H]2C[C@H](F)CN2c2ccnc(N(C)C)n2)[nH]1
InChIInChI=1S/C16H22FN7O/c1-10-19-8-13(21-10)15(25)20-7-12-6-11(17)9-24(12)14-4-5-18-16(22-14)23(2)3/h4-5,8,11-12H,6-7,9H2,1-3H3,(H,19,21)(H,20,25)/t11-,12-/m0/s1
InChIKeyPESBYCFMPVYUDU-RYUDHWBXSA-N
XLogP0.92
TPSA90.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.40
LogP ≤ 50.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[[(2S,4S)-1-[2-(dimethylamino)pyrimidin-4-yl]-4-fluoropyrrolidin-2-yl]methyl]-2-methyl-1H-imidazole-5-carboxamide?
The IUPAC name of N-[[(2S,4S)-1-[2-(dimethylamino)pyrimidin-4-yl]-4-fluoropyrrolidin-2-yl]methyl]-2-methyl-1H-imidazole-5-carboxamide (CID 128991268) is N-[[(2S,4S)-1-[2-(dimethylamino)pyrimidin-4-yl]-4-fluoropyrrolidin-2-yl]methyl]-2-methyl-1H-imidazole-5-carboxamide.
What is the SMILES notation for N-[[(2S,4S)-1-[2-(dimethylamino)pyrimidin-4-yl]-4-fluoropyrrolidin-2-yl]methyl]-2-methyl-1H-imidazole-5-carboxamide?
The canonical SMILES for N-[[(2S,4S)-1-[2-(dimethylamino)pyrimidin-4-yl]-4-fluoropyrrolidin-2-yl]methyl]-2-methyl-1H-imidazole-5-carboxamide is Cc1ncc(C(=O)NC[C@@H]2C[C@H](F)CN2c2ccnc(N(C)C)n2)[nH]1.
What is the InChIKey of N-[[(2S,4S)-1-[2-(dimethylamino)pyrimidin-4-yl]-4-fluoropyrrolidin-2-yl]methyl]-2-methyl-1H-imidazole-5-carboxamide?
The InChIKey is PESBYCFMPVYUDU-RYUDHWBXSA-N. The full InChI is InChI=1S/C16H22FN7O/c1-10-19-8-13(21-10)15(25)20-7-12-6-11(17)9-24(12)14-4-5-18-16(22-14)23(2)3/h4-5,8,11-12H,6-7,9H2,1-3H3,(H,19,21)(H,20,25)/t11-,12-/m0/s1.
What are the key properties of N-[[(2S,4S)-1-[2-(dimethylamino)pyrimidin-4-yl]-4-fluoropyrrolidin-2-yl]methyl]-2-methyl-1H-imidazole-5-carboxamide?
N-[[(2S,4S)-1-[2-(dimethylamino)pyrimidin-4-yl]-4-fluoropyrrolidin-2-yl]methyl]-2-methyl-1H-imidazole-5-carboxamide has a molecular weight of 347.40 g/mol, XLogP of 0.92, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(2S,4S)-1-[2-(dimethylamino)pyrimidin-4-yl]-4-fluoropyrrolidin-2-yl]methyl]-2-methyl-1H-imidazole-5-carboxamide is sourced from PubChem (CID 128991268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).