(1S,2R,3S,5R)-3-methyl-5-[[6-(5,6,7,8-tetrahydronaphthalen-1-ylamino)pyrimidin-4-yl]amino]cyclopentane-1,2-diol

C20H26N4O2 — CID 123788540

IUPAC(1S,2R,3S,5R)-3-methyl-5-[[6-(5,6,7,8-tetrahydronaphthalen-1-ylamino)pyrimidin-4-yl]amino]cyclopentane-1,2-diol
SMILESC[C@H]1C[C@@H](Nc2cc(Nc3cccc4c3CCCC4)ncn2)[C@H](O)[C@@H]1O
InChIInChI=1S/C20H26N4O2/c1-12-9-16(20(26)19(12)25)24-18-10-17(21-11-22-18)23-15-8-4-6-13-5-2-3-7-14(13)15/h4,6,8,10-12,16,19-20,25-26H,2-3,5,7,9H2,1H3,(H2,21,22,23,24)/t12-,16+,19+,20-/m0/s1
InChIKeyRVEHZBRKQXNJSQ-IAXAWSQASA-N
MW354.45 g/mol
LogP2.64
Rot. Bonds4

About (1S,2R,3S,5R)-3-methyl-5-[[6-(5,6,7,8-tetrahydronaphthalen-1-ylamino)pyrimidin-4-yl]amino]cyclopentane-1,2-diol

(1S,2R,3S,5R)-3-methyl-5-[[6-(5,6,7,8-tetrahydronaphthalen-1-ylamino)pyrimidin-4-yl]amino]cyclopentane-1,2-diol (PubChem CID 123788540) has the molecular formula C20H26N4O2 and a molecular weight of 354.45 g/mol. Its IUPAC name is (1S,2R,3S,5R)-3-methyl-5-[[6-(5,6,7,8-tetrahydronaphthalen-1-ylamino)pyrimidin-4-yl]amino]cyclopentane-1,2-diol.

Molecular Properties

Compound Name(1S,2R,3S,5R)-3-methyl-5-[[6-(5,6,7,8-tetrahydronaphthalen-1-ylamino)pyrimidin-4-yl]amino]cyclopentane-1,2-diol
PubChem CID123788540
Molecular FormulaC20H26N4O2
Molecular Weight354.45 g/mol
Exact Mass354.21
IUPAC Name(1S,2R,3S,5R)-3-methyl-5-[[6-(5,6,7,8-tetrahydronaphthalen-1-ylamino)pyrimidin-4-yl]amino]cyclopentane-1,2-diol
SMILESC[C@H]1C[C@@H](Nc2cc(Nc3cccc4c3CCCC4)ncn2)[C@H](O)[C@@H]1O
InChIInChI=1S/C20H26N4O2/c1-12-9-16(20(26)19(12)25)24-18-10-17(21-11-22-18)23-15-8-4-6-13-5-2-3-7-14(13)15/h4,6,8,10-12,16,19-20,25-26H,2-3,5,7,9H2,1H3,(H2,21,22,23,24)/t12-,16+,19+,20-/m0/s1
InChIKeyRVEHZBRKQXNJSQ-IAXAWSQASA-N
XLogP2.64
TPSA90.30 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.45
LogP ≤ 52.64
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze (1S,2R,3S,5R)-3-methyl-5-[[6-(5,6,7,8-tetrahydronaphthalen-1-ylamino)pyrimidin-4-yl]amino]cyclopentane-1,2-diol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,2R,3S,5R)-3-methyl-5-[[6-(5,6,7,8-tetrahydronaphthalen-1-ylamino)pyrimidin-4-yl]amino]cyclopentane-1,2-diol?
The IUPAC name of (1S,2R,3S,5R)-3-methyl-5-[[6-(5,6,7,8-tetrahydronaphthalen-1-ylamino)pyrimidin-4-yl]amino]cyclopentane-1,2-diol (CID 123788540) is (1S,2R,3S,5R)-3-methyl-5-[[6-(5,6,7,8-tetrahydronaphthalen-1-ylamino)pyrimidin-4-yl]amino]cyclopentane-1,2-diol.
What is the SMILES notation for (1S,2R,3S,5R)-3-methyl-5-[[6-(5,6,7,8-tetrahydronaphthalen-1-ylamino)pyrimidin-4-yl]amino]cyclopentane-1,2-diol?
The canonical SMILES for (1S,2R,3S,5R)-3-methyl-5-[[6-(5,6,7,8-tetrahydronaphthalen-1-ylamino)pyrimidin-4-yl]amino]cyclopentane-1,2-diol is C[C@H]1C[C@@H](Nc2cc(Nc3cccc4c3CCCC4)ncn2)[C@H](O)[C@@H]1O.
What is the InChIKey of (1S,2R,3S,5R)-3-methyl-5-[[6-(5,6,7,8-tetrahydronaphthalen-1-ylamino)pyrimidin-4-yl]amino]cyclopentane-1,2-diol?
The InChIKey is RVEHZBRKQXNJSQ-IAXAWSQASA-N. The full InChI is InChI=1S/C20H26N4O2/c1-12-9-16(20(26)19(12)25)24-18-10-17(21-11-22-18)23-15-8-4-6-13-5-2-3-7-14(13)15/h4,6,8,10-12,16,19-20,25-26H,2-3,5,7,9H2,1H3,(H2,21,22,23,24)/t12-,16+,19+,20-/m0/s1.
What are the key properties of (1S,2R,3S,5R)-3-methyl-5-[[6-(5,6,7,8-tetrahydronaphthalen-1-ylamino)pyrimidin-4-yl]amino]cyclopentane-1,2-diol?
(1S,2R,3S,5R)-3-methyl-5-[[6-(5,6,7,8-tetrahydronaphthalen-1-ylamino)pyrimidin-4-yl]amino]cyclopentane-1,2-diol has a molecular weight of 354.45 g/mol, XLogP of 2.64, 4 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,3S,5R)-3-methyl-5-[[6-(5,6,7,8-tetrahydronaphthalen-1-ylamino)pyrimidin-4-yl]amino]cyclopentane-1,2-diol is sourced from PubChem (CID 123788540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).