2-(4-carbamoylanilino)-4-(propylamino)-N-[3-[[(2S)-pyrrolidine-2-carbonyl]amino]phenyl]pyrimidine-5-carboxamide

C26H30N8O3 — CID 90052474

IUPAC2-(4-carbamoylanilino)-4-(propylamino)-N-[3-[[(2S)-pyrrolidine-2-carbonyl]amino]phenyl]pyrimidine-5-carboxamide
SMILESCCCNc1nc(Nc2ccc(C(N)=O)cc2)ncc1C(=O)Nc1cccc(NC(=O)[C@@H]2CCCN2)c1
InChIInChI=1S/C26H30N8O3/c1-2-12-29-23-20(15-30-26(34-23)33-17-10-8-16(9-11-17)22(27)35)24(36)31-18-5-3-6-19(14-18)32-25(37)21-7-4-13-28-21/h3,5-6,8-11,14-15,21,28H,2,4,7,12-13H2,1H3,(H2,27,35)(H,31,36)(H,32,37)(H2,29,30,33,34)/t21-/m0/s1
InChIKeyHUAQEDRAQYJASD-NRFANRHFSA-N
MW502.58 g/mol
LogP3.08
Rot. Bonds10

About 2-(4-carbamoylanilino)-4-(propylamino)-N-[3-[[(2S)-pyrrolidine-2-carbonyl]amino]phenyl]pyrimidine-5-carboxamide

2-(4-carbamoylanilino)-4-(propylamino)-N-[3-[[(2S)-pyrrolidine-2-carbonyl]amino]phenyl]pyrimidine-5-carboxamide (PubChem CID 90052474) has the molecular formula C26H30N8O3 and a molecular weight of 502.58 g/mol. Its IUPAC name is 2-(4-carbamoylanilino)-4-(propylamino)-N-[3-[[(2S)-pyrrolidine-2-carbonyl]amino]phenyl]pyrimidine-5-carboxamide.

Molecular Properties

Compound Name2-(4-carbamoylanilino)-4-(propylamino)-N-[3-[[(2S)-pyrrolidine-2-carbonyl]amino]phenyl]pyrimidine-5-carboxamide
PubChem CID90052474
Molecular FormulaC26H30N8O3
Molecular Weight502.58 g/mol
Exact Mass502.24
IUPAC Name2-(4-carbamoylanilino)-4-(propylamino)-N-[3-[[(2S)-pyrrolidine-2-carbonyl]amino]phenyl]pyrimidine-5-carboxamide
SMILESCCCNc1nc(Nc2ccc(C(N)=O)cc2)ncc1C(=O)Nc1cccc(NC(=O)[C@@H]2CCCN2)c1
InChIInChI=1S/C26H30N8O3/c1-2-12-29-23-20(15-30-26(34-23)33-17-10-8-16(9-11-17)22(27)35)24(36)31-18-5-3-6-19(14-18)32-25(37)21-7-4-13-28-21/h3,5-6,8-11,14-15,21,28H,2,4,7,12-13H2,1H3,(H2,27,35)(H,31,36)(H,32,37)(H2,29,30,33,34)/t21-/m0/s1
InChIKeyHUAQEDRAQYJASD-NRFANRHFSA-N
XLogP3.08
TPSA163.16 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.58
LogP ≤ 53.08
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

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Related Compounds

(2S)-N-[3-[[5-bromo-4-(propylamino)pyrimidin-2-yl]amino]phenyl]pyrrolidine-2-carboxamide
CID 173212562
2-(4-cyanoanilino)-N-[3-(4-oxohex-5-enoylamino)phenyl]-4-(propylamino)pyrimidine-5-carboxamide
CID 158711655
N-(3-carbamoylphenyl)pyrrolidine-2-carboxamide;hydrochloride
CID 119270285
(2S)-N-(3-ethoxyphenyl)pyrrolidine-2-carboxamide
CID 61179058
(2S)-N-[3-(propylcarbamoyl)phenyl]piperidine-2-carboxamide;hydrochloride
CID 119712064
(2R)-N-[3-(propylcarbamoyl)phenyl]piperidine-2-carboxamide;hydrochloride
CID 119712042
N-[5-[2-(4-cyanoanilino)-4-(propylamino)pyrimidin-5-yl]pent-4-ynyl]pyrrolidine-2-carboxamide
CID 90053411
(2S)-N-[5-[2-(3-fluoroanilino)-4-(propylamino)pyrimidin-5-yl]pent-4-ynyl]piperidine-2-carboxamide
CID 90052351
4-(benzylamino)-2-[3-[[(2S)-1-methylpyrrolidine-2-carbonyl]amino]anilino]pyrimidine-5-carboxamide
CID 58098906
N-(3-aminophenyl)pyrrolidine-2-carboxamide
CID 110481304
N-(3-carbamoyl-4-methylphenyl)pyrrolidine-2-carboxamide;hydrochloride
CID 119316570
N-[3-(methylcarbamoyl)phenyl]pyrrolidine-2-carboxamide
CID 60711040

Frequently Asked Questions

What is the IUPAC name of 2-(4-carbamoylanilino)-4-(propylamino)-N-[3-[[(2S)-pyrrolidine-2-carbonyl]amino]phenyl]pyrimidine-5-carboxamide?
The IUPAC name of 2-(4-carbamoylanilino)-4-(propylamino)-N-[3-[[(2S)-pyrrolidine-2-carbonyl]amino]phenyl]pyrimidine-5-carboxamide (CID 90052474) is 2-(4-carbamoylanilino)-4-(propylamino)-N-[3-[[(2S)-pyrrolidine-2-carbonyl]amino]phenyl]pyrimidine-5-carboxamide.
What is the SMILES notation for 2-(4-carbamoylanilino)-4-(propylamino)-N-[3-[[(2S)-pyrrolidine-2-carbonyl]amino]phenyl]pyrimidine-5-carboxamide?
The canonical SMILES for 2-(4-carbamoylanilino)-4-(propylamino)-N-[3-[[(2S)-pyrrolidine-2-carbonyl]amino]phenyl]pyrimidine-5-carboxamide is CCCNc1nc(Nc2ccc(C(N)=O)cc2)ncc1C(=O)Nc1cccc(NC(=O)[C@@H]2CCCN2)c1.
What is the InChIKey of 2-(4-carbamoylanilino)-4-(propylamino)-N-[3-[[(2S)-pyrrolidine-2-carbonyl]amino]phenyl]pyrimidine-5-carboxamide?
The InChIKey is HUAQEDRAQYJASD-NRFANRHFSA-N. The full InChI is InChI=1S/C26H30N8O3/c1-2-12-29-23-20(15-30-26(34-23)33-17-10-8-16(9-11-17)22(27)35)24(36)31-18-5-3-6-19(14-18)32-25(37)21-7-4-13-28-21/h3,5-6,8-11,14-15,21,28H,2,4,7,12-13H2,1H3,(H2,27,35)(H,31,36)(H,32,37)(H2,29,30,33,34)/t21-/m0/s1.
What are the key properties of 2-(4-carbamoylanilino)-4-(propylamino)-N-[3-[[(2S)-pyrrolidine-2-carbonyl]amino]phenyl]pyrimidine-5-carboxamide?
2-(4-carbamoylanilino)-4-(propylamino)-N-[3-[[(2S)-pyrrolidine-2-carbonyl]amino]phenyl]pyrimidine-5-carboxamide has a molecular weight of 502.58 g/mol, XLogP of 3.08, 10 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-carbamoylanilino)-4-(propylamino)-N-[3-[[(2S)-pyrrolidine-2-carbonyl]amino]phenyl]pyrimidine-5-carboxamide is sourced from PubChem (CID 90052474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).