1-[1-[(1R,2S,3R,4R)-4-[(4-chlorophenyl)-hydroxymethyl]-2,3-dihydroxycyclopentyl]pyrazolo[3,4-d]pyrimidin-4-yl]-3-methylurea

C19H21ClN6O4 — CID 142419547

IUPAC1-[1-[(1R,2S,3R,4R)-4-[(4-chlorophenyl)-hydroxymethyl]-2,3-dihydroxycyclopentyl]pyrazolo[3,4-d]pyrimidin-4-yl]-3-methylurea
SMILESCNC(=O)Nc1ncnc2c1cnn2[C@@H]1C[C@H](C(O)c2ccc(Cl)cc2)[C@@H](O)[C@H]1O
InChIInChI=1S/C19H21ClN6O4/c1-21-19(30)25-17-12-7-24-26(18(12)23-8-22-17)13-6-11(15(28)16(13)29)14(27)9-2-4-10(20)5-3-9/h2-5,7-8,11,13-16,27-29H,6H2,1H3,(H2,21,22,23,25,30)/t11-,13-,14?,15-,16+/m1/s1
InChIKeySXIQVAUMTAYKLF-UYVDRTLJSA-N
MW432.87 g/mol
LogP1.25
Rot. Bonds4

About 1-[1-[(1R,2S,3R,4R)-4-[(4-chlorophenyl)-hydroxymethyl]-2,3-dihydroxycyclopentyl]pyrazolo[3,4-d]pyrimidin-4-yl]-3-methylurea

1-[1-[(1R,2S,3R,4R)-4-[(4-chlorophenyl)-hydroxymethyl]-2,3-dihydroxycyclopentyl]pyrazolo[3,4-d]pyrimidin-4-yl]-3-methylurea (PubChem CID 142419547) has the molecular formula C19H21ClN6O4 and a molecular weight of 432.87 g/mol. Its IUPAC name is 1-[1-[(1R,2S,3R,4R)-4-[(4-chlorophenyl)-hydroxymethyl]-2,3-dihydroxycyclopentyl]pyrazolo[3,4-d]pyrimidin-4-yl]-3-methylurea.

Molecular Properties

Compound Name1-[1-[(1R,2S,3R,4R)-4-[(4-chlorophenyl)-hydroxymethyl]-2,3-dihydroxycyclopentyl]pyrazolo[3,4-d]pyrimidin-4-yl]-3-methylurea
PubChem CID142419547
Molecular FormulaC19H21ClN6O4
Molecular Weight432.87 g/mol
Exact Mass432.13
IUPAC Name1-[1-[(1R,2S,3R,4R)-4-[(4-chlorophenyl)-hydroxymethyl]-2,3-dihydroxycyclopentyl]pyrazolo[3,4-d]pyrimidin-4-yl]-3-methylurea
SMILESCNC(=O)Nc1ncnc2c1cnn2[C@@H]1C[C@H](C(O)c2ccc(Cl)cc2)[C@@H](O)[C@H]1O
InChIInChI=1S/C19H21ClN6O4/c1-21-19(30)25-17-12-7-24-26(18(12)23-8-22-17)13-6-11(15(28)16(13)29)14(27)9-2-4-10(20)5-3-9/h2-5,7-8,11,13-16,27-29H,6H2,1H3,(H2,21,22,23,25,30)/t11-,13-,14?,15-,16+/m1/s1
InChIKeySXIQVAUMTAYKLF-UYVDRTLJSA-N
XLogP1.25
TPSA145.42 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.87
LogP ≤ 51.25
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Analyze 1-[1-[(1R,2S,3R,4R)-4-[(4-chlorophenyl)-hydroxymethyl]-2,3-dihydroxycyclopentyl]pyrazolo[3,4-d]pyrimidin-4-yl]-3-methylurea with MolForge

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Related Compounds

[1-[(2R,3R,4S,5R)-5-[(R)-(4-chlorophenyl)-hydroxymethyl]-3,4-dihydroxyoxolan-2-yl]pyrazolo[3,4-d]pyrimidin-4-yl]urea
CID 135318277
N-[1-[(2R,3R,4S,5R)-5-[(4-chlorophenyl)-hydroxymethyl]-3,4-dihydroxyoxolan-2-yl]pyrazolo[3,4-d]pyrimidin-4-yl]-2-methylprop-2-enamide
CID 135317296
(1R,2S,3R,5R)-3-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-[(4-chlorophenyl)-hydroxymethyl]cyclopentane-1,2-diol
CID 135318860
N-[7-[(1R,2S,3R,4S)-4-[(4-chlorophenyl)-fluoromethyl]-2,3-dihydroxycyclopentyl]pyrrolo[2,3-d]pyrimidin-4-yl]-2-methylprop-2-enamide
CID 142419657
2-[[1-[3-[(4-chlorophenyl)-hydroxymethyl]cyclopentyl]pyrazolo[3,4-d]pyrimidin-4-yl]amino]acetonitrile
CID 142419678
(1S,2R,3R,5R)-3-[(3,4-dichlorophenyl)-hydroxymethyl]-5-[4-(methoxyamino)pyrrolo[2,3-d]pyrimidin-7-yl]cyclopentane-1,2-diol;hydrochloride
CID 155169774
(1R)-1-(4-chlorophenyl)-2-[(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]ethanol
CID 38006236
(1S)-1-(4-chlorophenyl)-2-[(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]ethanol
CID 38006229
[7-[(2R,3R,4S,5R)-5-[(R)-(4-chlorophenyl)-hydroxymethyl]-3,4-dihydroxyoxolan-2-yl]pyrrolo[2,3-d]pyrimidin-4-yl]carbamothioic S-acid
CID 135317035
(1S,2R,3R,5R)-3-[amino-(4-chlorophenyl)methyl]-5-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)cyclopentane-1,2-diol
CID 135319119
[(4-chlorophenyl)-[(1S,2R,3S,4R)-2,3-dihydroxy-4-[4-(methoxyamino)pyrrolo[2,3-d]pyrimidin-7-yl]cyclopentyl]methyl] 4-phenylbenzoate
CID 135307517
(2R,3R,4S,5R)-2-[4-[amino(methyl)amino]pyrazolo[5,4-d]pyrimidin-1-yl]-5-[(R)-(4-chlorophenyl)-hydroxymethyl]oxolane-3,4-diol
CID 155175225

Frequently Asked Questions

What is the IUPAC name of 1-[1-[(1R,2S,3R,4R)-4-[(4-chlorophenyl)-hydroxymethyl]-2,3-dihydroxycyclopentyl]pyrazolo[3,4-d]pyrimidin-4-yl]-3-methylurea?
The IUPAC name of 1-[1-[(1R,2S,3R,4R)-4-[(4-chlorophenyl)-hydroxymethyl]-2,3-dihydroxycyclopentyl]pyrazolo[3,4-d]pyrimidin-4-yl]-3-methylurea (CID 142419547) is 1-[1-[(1R,2S,3R,4R)-4-[(4-chlorophenyl)-hydroxymethyl]-2,3-dihydroxycyclopentyl]pyrazolo[3,4-d]pyrimidin-4-yl]-3-methylurea.
What is the SMILES notation for 1-[1-[(1R,2S,3R,4R)-4-[(4-chlorophenyl)-hydroxymethyl]-2,3-dihydroxycyclopentyl]pyrazolo[3,4-d]pyrimidin-4-yl]-3-methylurea?
The canonical SMILES for 1-[1-[(1R,2S,3R,4R)-4-[(4-chlorophenyl)-hydroxymethyl]-2,3-dihydroxycyclopentyl]pyrazolo[3,4-d]pyrimidin-4-yl]-3-methylurea is CNC(=O)Nc1ncnc2c1cnn2[C@@H]1C[C@H](C(O)c2ccc(Cl)cc2)[C@@H](O)[C@H]1O.
What is the InChIKey of 1-[1-[(1R,2S,3R,4R)-4-[(4-chlorophenyl)-hydroxymethyl]-2,3-dihydroxycyclopentyl]pyrazolo[3,4-d]pyrimidin-4-yl]-3-methylurea?
The InChIKey is SXIQVAUMTAYKLF-UYVDRTLJSA-N. The full InChI is InChI=1S/C19H21ClN6O4/c1-21-19(30)25-17-12-7-24-26(18(12)23-8-22-17)13-6-11(15(28)16(13)29)14(27)9-2-4-10(20)5-3-9/h2-5,7-8,11,13-16,27-29H,6H2,1H3,(H2,21,22,23,25,30)/t11-,13-,14?,15-,16+/m1/s1.
What are the key properties of 1-[1-[(1R,2S,3R,4R)-4-[(4-chlorophenyl)-hydroxymethyl]-2,3-dihydroxycyclopentyl]pyrazolo[3,4-d]pyrimidin-4-yl]-3-methylurea?
1-[1-[(1R,2S,3R,4R)-4-[(4-chlorophenyl)-hydroxymethyl]-2,3-dihydroxycyclopentyl]pyrazolo[3,4-d]pyrimidin-4-yl]-3-methylurea has a molecular weight of 432.87 g/mol, XLogP of 1.25, 4 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[(1R,2S,3R,4R)-4-[(4-chlorophenyl)-hydroxymethyl]-2,3-dihydroxycyclopentyl]pyrazolo[3,4-d]pyrimidin-4-yl]-3-methylurea is sourced from PubChem (CID 142419547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).