trans-(1S,2S)-2-[[5-bromo-2-[4-[2-(dimethylamino)ethoxy]anilino]pyrimidin-4-yl]amino]-N-propan-2-ylcyclopentane-1-carboxamide

C23H33BrN6O2 — CID 25005449

IUPACtrans-(1S,2S)-2-[[5-bromo-2-[4-[2-(dimethylamino)ethoxy]anilino]pyrimidin-4-yl]amino]-N-propan-2-ylcyclopentane-1-carboxamide
SMILESCC(C)NC(=O)[C@H]1CCC[C@@H]1Nc1nc(Nc2ccc(OCCN(C)C)cc2)ncc1Br
InChIInChI=1S/C23H33BrN6O2/c1-15(2)26-22(31)18-6-5-7-20(18)28-21-19(24)14-25-23(29-21)27-16-8-10-17(11-9-16)32-13-12-30(3)4/h8-11,14-15,18,20H,5-7,12-13H2,1-4H3,(H,26,31)(H2,25,27,28,29)/t18-,20-/m0/s1
InChIKeyUDNCMJAYWDEHFR-ICSRJNTNSA-N
MW505.46 g/mol
LogP4.03
Rot. Bonds10

About trans-(1S,2S)-2-[[5-bromo-2-[4-[2-(dimethylamino)ethoxy]anilino]pyrimidin-4-yl]amino]-N-propan-2-ylcyclopentane-1-carboxamide

trans-(1S,2S)-2-[[5-bromo-2-[4-[2-(dimethylamino)ethoxy]anilino]pyrimidin-4-yl]amino]-N-propan-2-ylcyclopentane-1-carboxamide (PubChem CID 25005449) has the molecular formula C23H33BrN6O2 and a molecular weight of 505.46 g/mol. Its IUPAC name is trans-(1S,2S)-2-[[5-bromo-2-[4-[2-(dimethylamino)ethoxy]anilino]pyrimidin-4-yl]amino]-N-propan-2-ylcyclopentane-1-carboxamide.

Molecular Properties

Compound Nametrans-(1S,2S)-2-[[5-bromo-2-[4-[2-(dimethylamino)ethoxy]anilino]pyrimidin-4-yl]amino]-N-propan-2-ylcyclopentane-1-carboxamide
PubChem CID25005449
Molecular FormulaC23H33BrN6O2
Molecular Weight505.46 g/mol
Exact Mass504.18
IUPAC Nametrans-(1S,2S)-2-[[5-bromo-2-[4-[2-(dimethylamino)ethoxy]anilino]pyrimidin-4-yl]amino]-N-propan-2-ylcyclopentane-1-carboxamide
SMILESCC(C)NC(=O)[C@H]1CCC[C@@H]1Nc1nc(Nc2ccc(OCCN(C)C)cc2)ncc1Br
InChIInChI=1S/C23H33BrN6O2/c1-15(2)26-22(31)18-6-5-7-20(18)28-21-19(24)14-25-23(29-21)27-16-8-10-17(11-9-16)32-13-12-30(3)4/h8-11,14-15,18,20H,5-7,12-13H2,1-4H3,(H,26,31)(H2,25,27,28,29)/t18-,20-/m0/s1
InChIKeyUDNCMJAYWDEHFR-ICSRJNTNSA-N
XLogP4.03
TPSA91.41 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.46
LogP ≤ 54.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze trans-(1S,2S)-2-[[5-bromo-2-[4-[2-(dimethylamino)ethoxy]anilino]pyrimidin-4-yl]amino]-N-propan-2-ylcyclopentane-1-carboxamide with MolForge

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Related Compounds

cis-(1S,2R)-2-[[2-(4-amino-3-fluoroanilino)-5-bromopyrimidin-4-yl]amino]-N-propan-2-ylcyclopentane-1-carboxamide
CID 143706770
methyl 2-[4-[[4-[[(1R,2S)-2-(propan-2-ylcarbamoyl)cyclopentyl]amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]acetate
CID 59361826
2-[4-[[4-[[(1R,2S)-2-(propan-2-ylcarbamoyl)cyclopentyl]amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]acetic acid
CID 68698899
trans-(1S,2S)-N-propan-2-yl-2-[[2-[4-(pyrrolidin-1-ylmethyl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]cyclopentane-1-carboxamide
CID 25004753
N-methyl-N-[(1-methylpiperidin-4-yl)methyl]-4-[[4-[[(1R,2S)-2-(propan-2-ylcarbamoyl)cyclopentyl]amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide
CID 58809868
cis-(1S,2R)-2-[[2-[4-(4-acetylpiperazine-1-carbonyl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-N-propan-2-ylcyclopentane-1-carboxamide;methane
CID 160995981
2-ethoxy-N-methyl-N-(1-methylpiperidin-4-yl)-4-[[4-[[2-(propan-2-ylcarbamoyl)cyclopentyl]amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide
CID 66730466
cis-(1S,2R)-2-[[2-[4-[(1-ethylpyrrolidin-3-yl)amino]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-N-propan-2-ylcyclopentane-1-carboxamide
CID 143706765
methane;4-[[4-[[(1R,2S)-2-(propan-2-ylcarbamoyl)cyclopentyl]amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-(2-pyrrolidin-1-ylethyl)benzamide
CID 158253335
N-piperidin-4-yl-4-[[4-[[2-(propan-2-ylcarbamoyl)cyclopentyl]amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide
CID 67363477
N-[(1-methylpyrrolidin-3-yl)methyl]-4-[[4-[[(1R,2S)-2-(propan-2-ylcarbamoyl)cyclopentyl]amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide
CID 58809883
trans-(1S,2S)-2-[[5-bromo-2-[[4-[(3R)-1-(2-fluoroethyl)pyrrolidin-3-yl]oxyphenyl]methyl]pyrimidin-4-yl]amino]-N-propan-2-ylcyclopentane-1-carboxamide
CID 25005815

Frequently Asked Questions

What is the IUPAC name of trans-(1S,2S)-2-[[5-bromo-2-[4-[2-(dimethylamino)ethoxy]anilino]pyrimidin-4-yl]amino]-N-propan-2-ylcyclopentane-1-carboxamide?
The IUPAC name of trans-(1S,2S)-2-[[5-bromo-2-[4-[2-(dimethylamino)ethoxy]anilino]pyrimidin-4-yl]amino]-N-propan-2-ylcyclopentane-1-carboxamide (CID 25005449) is trans-(1S,2S)-2-[[5-bromo-2-[4-[2-(dimethylamino)ethoxy]anilino]pyrimidin-4-yl]amino]-N-propan-2-ylcyclopentane-1-carboxamide.
What is the SMILES notation for trans-(1S,2S)-2-[[5-bromo-2-[4-[2-(dimethylamino)ethoxy]anilino]pyrimidin-4-yl]amino]-N-propan-2-ylcyclopentane-1-carboxamide?
The canonical SMILES for trans-(1S,2S)-2-[[5-bromo-2-[4-[2-(dimethylamino)ethoxy]anilino]pyrimidin-4-yl]amino]-N-propan-2-ylcyclopentane-1-carboxamide is CC(C)NC(=O)[C@H]1CCC[C@@H]1Nc1nc(Nc2ccc(OCCN(C)C)cc2)ncc1Br.
What is the InChIKey of trans-(1S,2S)-2-[[5-bromo-2-[4-[2-(dimethylamino)ethoxy]anilino]pyrimidin-4-yl]amino]-N-propan-2-ylcyclopentane-1-carboxamide?
The InChIKey is UDNCMJAYWDEHFR-ICSRJNTNSA-N. The full InChI is InChI=1S/C23H33BrN6O2/c1-15(2)26-22(31)18-6-5-7-20(18)28-21-19(24)14-25-23(29-21)27-16-8-10-17(11-9-16)32-13-12-30(3)4/h8-11,14-15,18,20H,5-7,12-13H2,1-4H3,(H,26,31)(H2,25,27,28,29)/t18-,20-/m0/s1.
What are the key properties of trans-(1S,2S)-2-[[5-bromo-2-[4-[2-(dimethylamino)ethoxy]anilino]pyrimidin-4-yl]amino]-N-propan-2-ylcyclopentane-1-carboxamide?
trans-(1S,2S)-2-[[5-bromo-2-[4-[2-(dimethylamino)ethoxy]anilino]pyrimidin-4-yl]amino]-N-propan-2-ylcyclopentane-1-carboxamide has a molecular weight of 505.46 g/mol, XLogP of 4.03, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1S,2S)-2-[[5-bromo-2-[4-[2-(dimethylamino)ethoxy]anilino]pyrimidin-4-yl]amino]-N-propan-2-ylcyclopentane-1-carboxamide is sourced from PubChem (CID 25005449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).