N-[4-[[5-bromo-4-[3-(1-carbamoylcyclopentyl)propanoylamino]pyrimidin-2-yl]amino]phenyl]pyrrolidine-1-carboxamide

C24H30BrN7O3 — CID 10370159

IUPACN-[4-[[5-bromo-4-[3-(1-carbamoylcyclopentyl)propanoylamino]pyrimidin-2-yl]amino]phenyl]pyrrolidine-1-carboxamide
SMILESNC(=O)C1(CCC(=O)Nc2nc(Nc3ccc(NC(=O)N4CCCC4)cc3)ncc2Br)CCCC1
InChIInChI=1S/C24H30BrN7O3/c25-18-15-27-22(28-16-5-7-17(8-6-16)29-23(35)32-13-3-4-14-32)31-20(18)30-19(33)9-12-24(21(26)34)10-1-2-11-24/h5-8,15H,1-4,9-14H2,(H2,26,34)(H,29,35)(H2,27,28,30,31,33)
InChIKeyYQSCFMZBHYOHGQ-UHFFFAOYSA-N
MW544.45 g/mol
LogP4.37
Rot. Bonds8

About N-[4-[[5-bromo-4-[3-(1-carbamoylcyclopentyl)propanoylamino]pyrimidin-2-yl]amino]phenyl]pyrrolidine-1-carboxamide

N-[4-[[5-bromo-4-[3-(1-carbamoylcyclopentyl)propanoylamino]pyrimidin-2-yl]amino]phenyl]pyrrolidine-1-carboxamide (PubChem CID 10370159) has the molecular formula C24H30BrN7O3 and a molecular weight of 544.45 g/mol. Its IUPAC name is N-[4-[[5-bromo-4-[3-(1-carbamoylcyclopentyl)propanoylamino]pyrimidin-2-yl]amino]phenyl]pyrrolidine-1-carboxamide.

Molecular Properties

Compound NameN-[4-[[5-bromo-4-[3-(1-carbamoylcyclopentyl)propanoylamino]pyrimidin-2-yl]amino]phenyl]pyrrolidine-1-carboxamide
PubChem CID10370159
Molecular FormulaC24H30BrN7O3
Molecular Weight544.45 g/mol
Exact Mass543.16
IUPAC NameN-[4-[[5-bromo-4-[3-(1-carbamoylcyclopentyl)propanoylamino]pyrimidin-2-yl]amino]phenyl]pyrrolidine-1-carboxamide
SMILESNC(=O)C1(CCC(=O)Nc2nc(Nc3ccc(NC(=O)N4CCCC4)cc3)ncc2Br)CCCC1
InChIInChI=1S/C24H30BrN7O3/c25-18-15-27-22(28-16-5-7-17(8-6-16)29-23(35)32-13-3-4-14-32)31-20(18)30-19(33)9-12-24(21(26)34)10-1-2-11-24/h5-8,15H,1-4,9-14H2,(H2,26,34)(H,29,35)(H2,27,28,30,31,33)
InChIKeyYQSCFMZBHYOHGQ-UHFFFAOYSA-N
XLogP4.37
TPSA142.34 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500544.45
LogP ≤ 54.37
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Related Compounds

3-[[5-bromo-2-[3-(pyrrolidine-1-carbonylamino)anilino]pyrimidin-4-yl]amino]propanoic acid
CID 68819718
N-[3-[[5-bromo-4-[3-[3-(2,3-dichlorophenyl)butanoylamino]propylamino]pyrimidin-2-yl]amino]phenyl]pyrrolidine-1-carboxamide
CID 91003088
N-[3-[[5-bromo-4-[3-(thiophen-3-ylmethylamino)propylamino]pyrimidin-2-yl]amino]phenyl]pyrrolidine-1-carboxamide
CID 68818603
N-(4-bromophenyl)azocane-1-carboxamide
CID 3245808
CID 89198479
CID 89198479
N-[4-[[4-(4-bromophenyl)-4-oxobutanoyl]amino]phenyl]azepane-1-carboxamide
CID 60608413
N-[4-[[5-bromo-4-(2-morpholin-4-ylanilino)pyrimidin-2-yl]amino]phenyl]acetamide
CID 10029643
3-[[5-bromo-2-[(2-oxo-1,3-dihydroindol-5-yl)amino]pyrimidin-4-yl]amino]piperidine-1-carboxylic acid
CID 57477117
N-[4-[5-methyl-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]phenyl]pyrrolidine-1-carboxamide
CID 69093827
CID 89198527
CID 89198527
2-[5-(azocane-1-carbonylamino)-2-pyridinyl]acetic acid
CID 107340448
CID 89198415
CID 89198415

Frequently Asked Questions

What is the IUPAC name of N-[4-[[5-bromo-4-[3-(1-carbamoylcyclopentyl)propanoylamino]pyrimidin-2-yl]amino]phenyl]pyrrolidine-1-carboxamide?
The IUPAC name of N-[4-[[5-bromo-4-[3-(1-carbamoylcyclopentyl)propanoylamino]pyrimidin-2-yl]amino]phenyl]pyrrolidine-1-carboxamide (CID 10370159) is N-[4-[[5-bromo-4-[3-(1-carbamoylcyclopentyl)propanoylamino]pyrimidin-2-yl]amino]phenyl]pyrrolidine-1-carboxamide.
What is the SMILES notation for N-[4-[[5-bromo-4-[3-(1-carbamoylcyclopentyl)propanoylamino]pyrimidin-2-yl]amino]phenyl]pyrrolidine-1-carboxamide?
The canonical SMILES for N-[4-[[5-bromo-4-[3-(1-carbamoylcyclopentyl)propanoylamino]pyrimidin-2-yl]amino]phenyl]pyrrolidine-1-carboxamide is NC(=O)C1(CCC(=O)Nc2nc(Nc3ccc(NC(=O)N4CCCC4)cc3)ncc2Br)CCCC1.
What is the InChIKey of N-[4-[[5-bromo-4-[3-(1-carbamoylcyclopentyl)propanoylamino]pyrimidin-2-yl]amino]phenyl]pyrrolidine-1-carboxamide?
The InChIKey is YQSCFMZBHYOHGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30BrN7O3/c25-18-15-27-22(28-16-5-7-17(8-6-16)29-23(35)32-13-3-4-14-32)31-20(18)30-19(33)9-12-24(21(26)34)10-1-2-11-24/h5-8,15H,1-4,9-14H2,(H2,26,34)(H,29,35)(H2,27,28,30,31,33).
What are the key properties of N-[4-[[5-bromo-4-[3-(1-carbamoylcyclopentyl)propanoylamino]pyrimidin-2-yl]amino]phenyl]pyrrolidine-1-carboxamide?
N-[4-[[5-bromo-4-[3-(1-carbamoylcyclopentyl)propanoylamino]pyrimidin-2-yl]amino]phenyl]pyrrolidine-1-carboxamide has a molecular weight of 544.45 g/mol, XLogP of 4.37, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[5-bromo-4-[3-(1-carbamoylcyclopentyl)propanoylamino]pyrimidin-2-yl]amino]phenyl]pyrrolidine-1-carboxamide is sourced from PubChem (CID 10370159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).