2-(cyclobutylamino)-4-[[(1R,2S,3R,4R)-2,3-dihydroxy-4-(hydroxymethyl)cyclopentyl]amino]-5-quinolin-2-yl-1H-pyrimidin-6-one;hydrochloride

C23H28ClN5O4 — CID 136983847

IUPAC2-(cyclobutylamino)-4-[[(1R,2S,3R,4R)-2,3-dihydroxy-4-(hydroxymethyl)cyclopentyl]amino]-5-quinolin-2-yl-1H-pyrimidin-6-one;hydrochloride
SMILESCl.O=c1[nH]c(NC2CCC2)nc(N[C@@H]2C[C@H](CO)[C@@H](O)[C@H]2O)c1-c1ccc2ccccc2n1
InChIInChI=1S/C23H27N5O4.ClH/c29-11-13-10-17(20(31)19(13)30)26-21-18(16-9-8-12-4-1-2-7-15(12)25-16)22(32)28-23(27-21)24-14-5-3-6-14;/h1-2,4,7-9,13-14,17,19-20,29-31H,3,5-6,10-11H2,(H3,24,26,27,28,32);1H/t13-,17-,19-,20+;/m1./s1
InChIKeyRDCGDXXZWQFMFX-SPDXLWMLSA-N
MW473.96 g/mol
LogP1.89
Rot. Bonds6

About 2-(cyclobutylamino)-4-[[(1R,2S,3R,4R)-2,3-dihydroxy-4-(hydroxymethyl)cyclopentyl]amino]-5-quinolin-2-yl-1H-pyrimidin-6-one;hydrochloride

2-(cyclobutylamino)-4-[[(1R,2S,3R,4R)-2,3-dihydroxy-4-(hydroxymethyl)cyclopentyl]amino]-5-quinolin-2-yl-1H-pyrimidin-6-one;hydrochloride (PubChem CID 136983847) has the molecular formula C23H28ClN5O4 and a molecular weight of 473.96 g/mol. Its IUPAC name is 2-(cyclobutylamino)-4-[[(1R,2S,3R,4R)-2,3-dihydroxy-4-(hydroxymethyl)cyclopentyl]amino]-5-quinolin-2-yl-1H-pyrimidin-6-one;hydrochloride.

Molecular Properties

Compound Name2-(cyclobutylamino)-4-[[(1R,2S,3R,4R)-2,3-dihydroxy-4-(hydroxymethyl)cyclopentyl]amino]-5-quinolin-2-yl-1H-pyrimidin-6-one;hydrochloride
PubChem CID136983847
Molecular FormulaC23H28ClN5O4
Molecular Weight473.96 g/mol
Exact Mass473.18
IUPAC Name2-(cyclobutylamino)-4-[[(1R,2S,3R,4R)-2,3-dihydroxy-4-(hydroxymethyl)cyclopentyl]amino]-5-quinolin-2-yl-1H-pyrimidin-6-one;hydrochloride
SMILESCl.O=c1[nH]c(NC2CCC2)nc(N[C@@H]2C[C@H](CO)[C@@H](O)[C@H]2O)c1-c1ccc2ccccc2n1
InChIInChI=1S/C23H27N5O4.ClH/c29-11-13-10-17(20(31)19(13)30)26-21-18(16-9-8-12-4-1-2-7-15(12)25-16)22(32)28-23(27-21)24-14-5-3-6-14;/h1-2,4,7-9,13-14,17,19-20,29-31H,3,5-6,10-11H2,(H3,24,26,27,28,32);1H/t13-,17-,19-,20+;/m1./s1
InChIKeyRDCGDXXZWQFMFX-SPDXLWMLSA-N
XLogP1.89
TPSA143.39 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.96
LogP ≤ 51.89
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Analyze 2-(cyclobutylamino)-4-[[(1R,2S,3R,4R)-2,3-dihydroxy-4-(hydroxymethyl)cyclopentyl]amino]-5-quinolin-2-yl-1H-pyrimidin-6-one;hydrochloride with MolForge

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Related Compounds

2-(cyclobutylamino)-4-[[(1R,2S,3R,4R)-2,3-dihydroxy-4-(hydroxymethyl)cyclopentyl]amino]-5-(1,3-thiazol-2-yl)-1H-pyrimidin-6-one;hydrochloride
CID 136984117
2-(cyclobutylamino)-4-[[2,3-dihydroxy-4-(hydroxymethyl)cyclopentyl]amino]-5-(1,3-thiazol-2-yl)-1H-pyrimidin-6-one
CID 137155378
2-(cyclobutylamino)-4-[[2,3-dihydroxy-4-(hydroxymethyl)cyclopentyl]amino]-5-([1,3]thiazolo[4,5-c]pyridin-2-yl)-1H-pyrimidin-6-one
CID 137035213
5-(1,3-benzothiazol-2-yl)-2-(cyclobutylamino)-4-[[(1R,2S,3R,4S)-2,3-dihydroxy-4-(2-hydroxypropan-2-yl)cyclopentyl]amino]-1H-pyrimidin-6-one;hydrochloride
CID 136984073
5-(1,3-benzothiazol-2-yl)-4-[[(1R,2S,3R,4R)-2,3-dihydroxy-4-(hydroxymethyl)cyclopentyl]amino]-2-[(2,6-dimethyl-4-pyridinyl)amino]-1H-pyrimidin-6-one;hydrochloride
CID 136984134
4-[[2,3-dihydroxy-4-(hydroxymethyl)cyclopentyl]amino]-5-(6-methyl-2-pyridinyl)-2-piperidin-1-yl-1H-pyrimidin-6-one
CID 137130003
2-piperidin-1-yl-4-(piperidin-3-ylamino)-5-quinolin-2-yl-1H-pyrimidin-6-one
CID 136508716
5-(1,3-benzothiazol-2-yl)-4-[[(1R,2S,3R,4R)-2,3-dihydroxy-4-(hydroxymethyl)cyclopentyl]amino]-2-(4-pyridin-4-ylpiperidin-1-yl)-1H-pyrimidin-6-one
CID 136983966
(1R,2S,3R,5R)-3-[[2-[(2,6-dimethyl-4-pyridinyl)amino]-5-quinolin-2-ylpyrimidin-1-ium-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol chloride
CID 162319950
(1R,2S,3R,5R)-3-[[5-(1,3-benzothiazol-2-yl)-6-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol
CID 58570907
2-(cyclobutylamino)-4-[[3-(hydroxymethyl)cyclopentyl]amino]-5-(1,3-thiazol-2-yl)-1H-pyrimidin-6-one
CID 137296172
2-(3-hydroxy-3-methylazetidin-1-yl)-4-(piperidin-3-ylamino)-5-quinolin-2-yl-1H-pyrimidin-6-one
CID 136983824

Frequently Asked Questions

What is the IUPAC name of 2-(cyclobutylamino)-4-[[(1R,2S,3R,4R)-2,3-dihydroxy-4-(hydroxymethyl)cyclopentyl]amino]-5-quinolin-2-yl-1H-pyrimidin-6-one;hydrochloride?
The IUPAC name of 2-(cyclobutylamino)-4-[[(1R,2S,3R,4R)-2,3-dihydroxy-4-(hydroxymethyl)cyclopentyl]amino]-5-quinolin-2-yl-1H-pyrimidin-6-one;hydrochloride (CID 136983847) is 2-(cyclobutylamino)-4-[[(1R,2S,3R,4R)-2,3-dihydroxy-4-(hydroxymethyl)cyclopentyl]amino]-5-quinolin-2-yl-1H-pyrimidin-6-one;hydrochloride.
What is the SMILES notation for 2-(cyclobutylamino)-4-[[(1R,2S,3R,4R)-2,3-dihydroxy-4-(hydroxymethyl)cyclopentyl]amino]-5-quinolin-2-yl-1H-pyrimidin-6-one;hydrochloride?
The canonical SMILES for 2-(cyclobutylamino)-4-[[(1R,2S,3R,4R)-2,3-dihydroxy-4-(hydroxymethyl)cyclopentyl]amino]-5-quinolin-2-yl-1H-pyrimidin-6-one;hydrochloride is Cl.O=c1[nH]c(NC2CCC2)nc(N[C@@H]2C[C@H](CO)[C@@H](O)[C@H]2O)c1-c1ccc2ccccc2n1.
What is the InChIKey of 2-(cyclobutylamino)-4-[[(1R,2S,3R,4R)-2,3-dihydroxy-4-(hydroxymethyl)cyclopentyl]amino]-5-quinolin-2-yl-1H-pyrimidin-6-one;hydrochloride?
The InChIKey is RDCGDXXZWQFMFX-SPDXLWMLSA-N. The full InChI is InChI=1S/C23H27N5O4.ClH/c29-11-13-10-17(20(31)19(13)30)26-21-18(16-9-8-12-4-1-2-7-15(12)25-16)22(32)28-23(27-21)24-14-5-3-6-14;/h1-2,4,7-9,13-14,17,19-20,29-31H,3,5-6,10-11H2,(H3,24,26,27,28,32);1H/t13-,17-,19-,20+;/m1./s1.
What are the key properties of 2-(cyclobutylamino)-4-[[(1R,2S,3R,4R)-2,3-dihydroxy-4-(hydroxymethyl)cyclopentyl]amino]-5-quinolin-2-yl-1H-pyrimidin-6-one;hydrochloride?
2-(cyclobutylamino)-4-[[(1R,2S,3R,4R)-2,3-dihydroxy-4-(hydroxymethyl)cyclopentyl]amino]-5-quinolin-2-yl-1H-pyrimidin-6-one;hydrochloride has a molecular weight of 473.96 g/mol, XLogP of 1.89, 6 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(cyclobutylamino)-4-[[(1R,2S,3R,4R)-2,3-dihydroxy-4-(hydroxymethyl)cyclopentyl]amino]-5-quinolin-2-yl-1H-pyrimidin-6-one;hydrochloride is sourced from PubChem (CID 136983847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).