(1R,2S,3R,5R)-3-[[6-[[(1S)-5-chloro-2,3-dihydro-1H-inden-1-yl]amino]pyrimidin-4-yl]amino]-5-methylcyclopentane-1,2-diol

C19H23ClN4O2 — CID 123388620

IUPAC(1R,2S,3R,5R)-3-[[6-[[(1S)-5-chloro-2,3-dihydro-1H-inden-1-yl]amino]pyrimidin-4-yl]amino]-5-methylcyclopentane-1,2-diol
SMILESC[C@@H]1C[C@@H](Nc2cc(N[C@H]3CCc4cc(Cl)ccc43)ncn2)[C@H](O)[C@@H]1O
InChIInChI=1S/C19H23ClN4O2/c1-10-6-15(19(26)18(10)25)24-17-8-16(21-9-22-17)23-14-5-2-11-7-12(20)3-4-13(11)14/h3-4,7-10,14-15,18-19,25-26H,2,5-6H2,1H3,(H2,21,22,23,24)/t10-,14+,15-,18-,19+/m1/s1
InChIKeyJBWQNOSDSBBJPI-BLHUUYCUSA-N
MW374.87 g/mol
LogP2.77
Rot. Bonds4

About (1R,2S,3R,5R)-3-[[6-[[(1S)-5-chloro-2,3-dihydro-1H-inden-1-yl]amino]pyrimidin-4-yl]amino]-5-methylcyclopentane-1,2-diol

(1R,2S,3R,5R)-3-[[6-[[(1S)-5-chloro-2,3-dihydro-1H-inden-1-yl]amino]pyrimidin-4-yl]amino]-5-methylcyclopentane-1,2-diol (PubChem CID 123388620) has the molecular formula C19H23ClN4O2 and a molecular weight of 374.87 g/mol. Its IUPAC name is (1R,2S,3R,5R)-3-[[6-[[(1S)-5-chloro-2,3-dihydro-1H-inden-1-yl]amino]pyrimidin-4-yl]amino]-5-methylcyclopentane-1,2-diol.

Molecular Properties

Compound Name(1R,2S,3R,5R)-3-[[6-[[(1S)-5-chloro-2,3-dihydro-1H-inden-1-yl]amino]pyrimidin-4-yl]amino]-5-methylcyclopentane-1,2-diol
PubChem CID123388620
Molecular FormulaC19H23ClN4O2
Molecular Weight374.87 g/mol
Exact Mass374.15
IUPAC Name(1R,2S,3R,5R)-3-[[6-[[(1S)-5-chloro-2,3-dihydro-1H-inden-1-yl]amino]pyrimidin-4-yl]amino]-5-methylcyclopentane-1,2-diol
SMILESC[C@@H]1C[C@@H](Nc2cc(N[C@H]3CCc4cc(Cl)ccc43)ncn2)[C@H](O)[C@@H]1O
InChIInChI=1S/C19H23ClN4O2/c1-10-6-15(19(26)18(10)25)24-17-8-16(21-9-22-17)23-14-5-2-11-7-12(20)3-4-13(11)14/h3-4,7-10,14-15,18-19,25-26H,2,5-6H2,1H3,(H2,21,22,23,24)/t10-,14+,15-,18-,19+/m1/s1
InChIKeyJBWQNOSDSBBJPI-BLHUUYCUSA-N
XLogP2.77
TPSA90.30 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.87
LogP ≤ 52.77
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze (1R,2S,3R,5R)-3-[[6-[[(1S)-5-chloro-2,3-dihydro-1H-inden-1-yl]amino]pyrimidin-4-yl]amino]-5-methylcyclopentane-1,2-diol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (1R,2S,3R,5R)-3-[[6-[[(1S)-5-chloro-2,3-dihydro-1H-inden-1-yl]amino]pyrimidin-4-yl]amino]-5-methylcyclopentane-1,2-diol?
The IUPAC name of (1R,2S,3R,5R)-3-[[6-[[(1S)-5-chloro-2,3-dihydro-1H-inden-1-yl]amino]pyrimidin-4-yl]amino]-5-methylcyclopentane-1,2-diol (CID 123388620) is (1R,2S,3R,5R)-3-[[6-[[(1S)-5-chloro-2,3-dihydro-1H-inden-1-yl]amino]pyrimidin-4-yl]amino]-5-methylcyclopentane-1,2-diol.
What is the SMILES notation for (1R,2S,3R,5R)-3-[[6-[[(1S)-5-chloro-2,3-dihydro-1H-inden-1-yl]amino]pyrimidin-4-yl]amino]-5-methylcyclopentane-1,2-diol?
The canonical SMILES for (1R,2S,3R,5R)-3-[[6-[[(1S)-5-chloro-2,3-dihydro-1H-inden-1-yl]amino]pyrimidin-4-yl]amino]-5-methylcyclopentane-1,2-diol is C[C@@H]1C[C@@H](Nc2cc(N[C@H]3CCc4cc(Cl)ccc43)ncn2)[C@H](O)[C@@H]1O.
What is the InChIKey of (1R,2S,3R,5R)-3-[[6-[[(1S)-5-chloro-2,3-dihydro-1H-inden-1-yl]amino]pyrimidin-4-yl]amino]-5-methylcyclopentane-1,2-diol?
The InChIKey is JBWQNOSDSBBJPI-BLHUUYCUSA-N. The full InChI is InChI=1S/C19H23ClN4O2/c1-10-6-15(19(26)18(10)25)24-17-8-16(21-9-22-17)23-14-5-2-11-7-12(20)3-4-13(11)14/h3-4,7-10,14-15,18-19,25-26H,2,5-6H2,1H3,(H2,21,22,23,24)/t10-,14+,15-,18-,19+/m1/s1.
What are the key properties of (1R,2S,3R,5R)-3-[[6-[[(1S)-5-chloro-2,3-dihydro-1H-inden-1-yl]amino]pyrimidin-4-yl]amino]-5-methylcyclopentane-1,2-diol?
(1R,2S,3R,5R)-3-[[6-[[(1S)-5-chloro-2,3-dihydro-1H-inden-1-yl]amino]pyrimidin-4-yl]amino]-5-methylcyclopentane-1,2-diol has a molecular weight of 374.87 g/mol, XLogP of 2.77, 4 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,3R,5R)-3-[[6-[[(1S)-5-chloro-2,3-dihydro-1H-inden-1-yl]amino]pyrimidin-4-yl]amino]-5-methylcyclopentane-1,2-diol is sourced from PubChem (CID 123388620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).