(2S)-N-[3-[[5-bromo-4-(propylamino)pyrimidin-2-yl]amino]phenyl]pyrrolidine-2-carboxamide

C18H23BrN6O — CID 173212562

IUPAC(2S)-N-[3-[[5-bromo-4-(propylamino)pyrimidin-2-yl]amino]phenyl]pyrrolidine-2-carboxamide
SMILESCCCNc1nc(Nc2cccc(NC(=O)[C@@H]3CCCN3)c2)ncc1Br
InChIInChI=1S/C18H23BrN6O/c1-2-8-21-16-14(19)11-22-18(25-16)24-13-6-3-5-12(10-13)23-17(26)15-7-4-9-20-15/h3,5-6,10-11,15,20H,2,4,7-9H2,1H3,(H,23,26)(H2,21,22,24,25)/t15-/m0/s1
InChIKeyANHQHNFBYRBSOD-HNNXBMFYSA-N
MW419.33 g/mol
LogP3.50
Rot. Bonds7

About (2S)-N-[3-[[5-bromo-4-(propylamino)pyrimidin-2-yl]amino]phenyl]pyrrolidine-2-carboxamide

(2S)-N-[3-[[5-bromo-4-(propylamino)pyrimidin-2-yl]amino]phenyl]pyrrolidine-2-carboxamide (PubChem CID 173212562) has the molecular formula C18H23BrN6O and a molecular weight of 419.33 g/mol. Its IUPAC name is (2S)-N-[3-[[5-bromo-4-(propylamino)pyrimidin-2-yl]amino]phenyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-N-[3-[[5-bromo-4-(propylamino)pyrimidin-2-yl]amino]phenyl]pyrrolidine-2-carboxamide
PubChem CID173212562
Molecular FormulaC18H23BrN6O
Molecular Weight419.33 g/mol
Exact Mass418.11
IUPAC Name(2S)-N-[3-[[5-bromo-4-(propylamino)pyrimidin-2-yl]amino]phenyl]pyrrolidine-2-carboxamide
SMILESCCCNc1nc(Nc2cccc(NC(=O)[C@@H]3CCCN3)c2)ncc1Br
InChIInChI=1S/C18H23BrN6O/c1-2-8-21-16-14(19)11-22-18(25-16)24-13-6-3-5-12(10-13)23-17(26)15-7-4-9-20-15/h3,5-6,10-11,15,20H,2,4,7-9H2,1H3,(H,23,26)(H2,21,22,24,25)/t15-/m0/s1
InChIKeyANHQHNFBYRBSOD-HNNXBMFYSA-N
XLogP3.50
TPSA90.97 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.33
LogP ≤ 53.50
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze (2S)-N-[3-[[5-bromo-4-(propylamino)pyrimidin-2-yl]amino]phenyl]pyrrolidine-2-carboxamide with MolForge

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Related Compounds

2-(4-carbamoylanilino)-4-(propylamino)-N-[3-[[(2S)-pyrrolidine-2-carbonyl]amino]phenyl]pyrimidine-5-carboxamide
CID 90052474
(2S)-N-[5-[2-(3-fluoroanilino)-4-(propylamino)pyrimidin-5-yl]pent-4-ynyl]piperidine-2-carboxamide
CID 90052351
(2S)-N-(3-ethoxyphenyl)pyrrolidine-2-carboxamide
CID 61179058
(2S)-N-(3-bromophenyl)pyrrolidine-2-carboxamide
CID 22691460
N-[3-[[5-bromo-4-[2-(1H-imidazol-5-yl)ethylamino]pyrimidin-2-yl]amino]phenyl]acetamide
CID 10364570
N-(3-aminophenyl)pyrrolidine-2-carboxamide
CID 110481304
N'-[3-[[5-bromo-2-[3-[(5-oxothiolane-2-carbonyl)amino]anilino]pyrimidin-4-yl]amino]propyl]-2,2-dimethylpropanediamide
CID 58491853
N-[5-[2-(4-cyanoanilino)-4-(propylamino)pyrimidin-5-yl]pent-4-ynyl]pyrrolidine-2-carboxamide
CID 90053411
(2R)-N-[3-(propylcarbamoyl)phenyl]piperidine-2-carboxamide;hydrochloride
CID 119712042
N-[3-[[2-(dimethylamino)acetyl]amino]phenyl]pyrrolidine-2-carboxamide;dihydrochloride
CID 154912466
2-[3-[[(2S)-pyrrolidine-2-carbonyl]amino]phenoxy]acetic acid
CID 55243430
2-[3-(pyrrolidine-2-carbonylamino)phenoxy]acetic acid
CID 55243432

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[3-[[5-bromo-4-(propylamino)pyrimidin-2-yl]amino]phenyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-N-[3-[[5-bromo-4-(propylamino)pyrimidin-2-yl]amino]phenyl]pyrrolidine-2-carboxamide (CID 173212562) is (2S)-N-[3-[[5-bromo-4-(propylamino)pyrimidin-2-yl]amino]phenyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-N-[3-[[5-bromo-4-(propylamino)pyrimidin-2-yl]amino]phenyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-N-[3-[[5-bromo-4-(propylamino)pyrimidin-2-yl]amino]phenyl]pyrrolidine-2-carboxamide is CCCNc1nc(Nc2cccc(NC(=O)[C@@H]3CCCN3)c2)ncc1Br.
What is the InChIKey of (2S)-N-[3-[[5-bromo-4-(propylamino)pyrimidin-2-yl]amino]phenyl]pyrrolidine-2-carboxamide?
The InChIKey is ANHQHNFBYRBSOD-HNNXBMFYSA-N. The full InChI is InChI=1S/C18H23BrN6O/c1-2-8-21-16-14(19)11-22-18(25-16)24-13-6-3-5-12(10-13)23-17(26)15-7-4-9-20-15/h3,5-6,10-11,15,20H,2,4,7-9H2,1H3,(H,23,26)(H2,21,22,24,25)/t15-/m0/s1.
What are the key properties of (2S)-N-[3-[[5-bromo-4-(propylamino)pyrimidin-2-yl]amino]phenyl]pyrrolidine-2-carboxamide?
(2S)-N-[3-[[5-bromo-4-(propylamino)pyrimidin-2-yl]amino]phenyl]pyrrolidine-2-carboxamide has a molecular weight of 419.33 g/mol, XLogP of 3.50, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[3-[[5-bromo-4-(propylamino)pyrimidin-2-yl]amino]phenyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 173212562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).