cis-(1S,2R)-2-[[2-(4-amino-3-fluoroanilino)-5-bromopyrimidin-4-yl]amino]-N-propan-2-ylcyclopentane-1-carboxamide

C19H24BrFN6O — CID 143706770

IUPACcis-(1S,2R)-2-[[2-(4-amino-3-fluoroanilino)-5-bromopyrimidin-4-yl]amino]-N-propan-2-ylcyclopentane-1-carboxamide
SMILESCC(C)NC(=O)[C@H]1CCC[C@H]1Nc1nc(Nc2ccc(N)c(F)c2)ncc1Br
InChIInChI=1S/C19H24BrFN6O/c1-10(2)24-18(28)12-4-3-5-16(12)26-17-13(20)9-23-19(27-17)25-11-6-7-15(22)14(21)8-11/h6-10,12,16H,3-5,22H2,1-2H3,(H,24,28)(H2,23,25,26,27)/t12-,16+/m0/s1
InChIKeyGZHCSPZBYBADPX-BLLLJJGKSA-N
MW451.34 g/mol
LogP3.81
Rot. Bonds6

About cis-(1S,2R)-2-[[2-(4-amino-3-fluoroanilino)-5-bromopyrimidin-4-yl]amino]-N-propan-2-ylcyclopentane-1-carboxamide

cis-(1S,2R)-2-[[2-(4-amino-3-fluoroanilino)-5-bromopyrimidin-4-yl]amino]-N-propan-2-ylcyclopentane-1-carboxamide (PubChem CID 143706770) has the molecular formula C19H24BrFN6O and a molecular weight of 451.34 g/mol. Its IUPAC name is cis-(1S,2R)-2-[[2-(4-amino-3-fluoroanilino)-5-bromopyrimidin-4-yl]amino]-N-propan-2-ylcyclopentane-1-carboxamide.

Molecular Properties

Compound Namecis-(1S,2R)-2-[[2-(4-amino-3-fluoroanilino)-5-bromopyrimidin-4-yl]amino]-N-propan-2-ylcyclopentane-1-carboxamide
PubChem CID143706770
Molecular FormulaC19H24BrFN6O
Molecular Weight451.34 g/mol
Exact Mass450.12
IUPAC Namecis-(1S,2R)-2-[[2-(4-amino-3-fluoroanilino)-5-bromopyrimidin-4-yl]amino]-N-propan-2-ylcyclopentane-1-carboxamide
SMILESCC(C)NC(=O)[C@H]1CCC[C@H]1Nc1nc(Nc2ccc(N)c(F)c2)ncc1Br
InChIInChI=1S/C19H24BrFN6O/c1-10(2)24-18(28)12-4-3-5-16(12)26-17-13(20)9-23-19(27-17)25-11-6-7-15(22)14(21)8-11/h6-10,12,16H,3-5,22H2,1-2H3,(H,24,28)(H2,23,25,26,27)/t12-,16+/m0/s1
InChIKeyGZHCSPZBYBADPX-BLLLJJGKSA-N
XLogP3.81
TPSA104.96 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.34
LogP ≤ 53.81
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

trans-(1S,2S)-2-[[5-bromo-2-[4-[2-(dimethylamino)ethoxy]anilino]pyrimidin-4-yl]amino]-N-propan-2-ylcyclopentane-1-carboxamide
CID 25005449
trans-(1S,2S)-2-[[2-[4-(1,4-diazepan-1-yl)-3-fluoroanilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-N-propan-2-ylcyclopentane-1-carboxamide
CID 91014757
2-[4-[[4-[[(1R,2S)-2-(propan-2-ylcarbamoyl)cyclopentyl]amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]acetic acid
CID 68698899
methyl 2-[4-[[4-[[(1R,2S)-2-(propan-2-ylcarbamoyl)cyclopentyl]amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]acetate
CID 59361826
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
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
cis-(1S,2R)-2-[[2-[3-(4-methylpiperazine-1-carbonyl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-N-propan-2-ylcyclopentane-1-carboxamide
CID 58809947
N-piperidin-4-yl-4-[[4-[[2-(propan-2-ylcarbamoyl)cyclopentyl]amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide
CID 67363477
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;N-(1-methylpiperidin-4-yl)-4-[[4-[[(1R,2S)-2-(propan-2-ylcarbamoyl)cyclopentyl]amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide
CID 158698193
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
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

Frequently Asked Questions

What is the IUPAC name of cis-(1S,2R)-2-[[2-(4-amino-3-fluoroanilino)-5-bromopyrimidin-4-yl]amino]-N-propan-2-ylcyclopentane-1-carboxamide?
The IUPAC name of cis-(1S,2R)-2-[[2-(4-amino-3-fluoroanilino)-5-bromopyrimidin-4-yl]amino]-N-propan-2-ylcyclopentane-1-carboxamide (CID 143706770) is cis-(1S,2R)-2-[[2-(4-amino-3-fluoroanilino)-5-bromopyrimidin-4-yl]amino]-N-propan-2-ylcyclopentane-1-carboxamide.
What is the SMILES notation for cis-(1S,2R)-2-[[2-(4-amino-3-fluoroanilino)-5-bromopyrimidin-4-yl]amino]-N-propan-2-ylcyclopentane-1-carboxamide?
The canonical SMILES for cis-(1S,2R)-2-[[2-(4-amino-3-fluoroanilino)-5-bromopyrimidin-4-yl]amino]-N-propan-2-ylcyclopentane-1-carboxamide is CC(C)NC(=O)[C@H]1CCC[C@H]1Nc1nc(Nc2ccc(N)c(F)c2)ncc1Br.
What is the InChIKey of cis-(1S,2R)-2-[[2-(4-amino-3-fluoroanilino)-5-bromopyrimidin-4-yl]amino]-N-propan-2-ylcyclopentane-1-carboxamide?
The InChIKey is GZHCSPZBYBADPX-BLLLJJGKSA-N. The full InChI is InChI=1S/C19H24BrFN6O/c1-10(2)24-18(28)12-4-3-5-16(12)26-17-13(20)9-23-19(27-17)25-11-6-7-15(22)14(21)8-11/h6-10,12,16H,3-5,22H2,1-2H3,(H,24,28)(H2,23,25,26,27)/t12-,16+/m0/s1.
What are the key properties of cis-(1S,2R)-2-[[2-(4-amino-3-fluoroanilino)-5-bromopyrimidin-4-yl]amino]-N-propan-2-ylcyclopentane-1-carboxamide?
cis-(1S,2R)-2-[[2-(4-amino-3-fluoroanilino)-5-bromopyrimidin-4-yl]amino]-N-propan-2-ylcyclopentane-1-carboxamide has a molecular weight of 451.34 g/mol, XLogP of 3.81, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1S,2R)-2-[[2-(4-amino-3-fluoroanilino)-5-bromopyrimidin-4-yl]amino]-N-propan-2-ylcyclopentane-1-carboxamide is sourced from PubChem (CID 143706770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).