(1R,2S,3R,5R)-3-[[5-(4-cyclopropyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)-2-[[(1S,2R)-2-methoxycyclopentyl]amino]-6-methylpyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol

C26H34N6O4S — CID 90366453

IUPAC(1R,2S,3R,5R)-3-[[5-(4-cyclopropyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)-2-[[(1S,2R)-2-methoxycyclopentyl]amino]-6-methylpyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol
SMILESCO[C@@H]1CCC[C@@H]1Nc1nc(C)c(-c2nc3c(C4CC4)nccc3s2)c(N[C@@H]2C[C@H](CO)[C@@H](O)[C@H]2O)n1
InChIInChI=1S/C26H34N6O4S/c1-12-19(25-31-21-18(37-25)8-9-27-20(21)13-6-7-13)24(29-16-10-14(11-33)22(34)23(16)35)32-26(28-12)30-15-4-3-5-17(15)36-2/h8-9,13-17,22-23,33-35H,3-7,10-11H2,1-2H3,(H2,28,29,30,32)/t14-,15+,16-,17-,22-,23+/m1/s1
InChIKeyBANRYXFMQBRQAR-PRLFORLASA-N
MW526.66 g/mol
LogP2.83
Rot. Bonds8

About (1R,2S,3R,5R)-3-[[5-(4-cyclopropyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)-2-[[(1S,2R)-2-methoxycyclopentyl]amino]-6-methylpyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol

(1R,2S,3R,5R)-3-[[5-(4-cyclopropyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)-2-[[(1S,2R)-2-methoxycyclopentyl]amino]-6-methylpyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol (PubChem CID 90366453) has the molecular formula C26H34N6O4S and a molecular weight of 526.66 g/mol. Its IUPAC name is (1R,2S,3R,5R)-3-[[5-(4-cyclopropyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)-2-[[(1S,2R)-2-methoxycyclopentyl]amino]-6-methylpyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol.

Molecular Properties

Compound Name(1R,2S,3R,5R)-3-[[5-(4-cyclopropyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)-2-[[(1S,2R)-2-methoxycyclopentyl]amino]-6-methylpyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol
PubChem CID90366453
Molecular FormulaC26H34N6O4S
Molecular Weight526.66 g/mol
Exact Mass526.24
IUPAC Name(1R,2S,3R,5R)-3-[[5-(4-cyclopropyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)-2-[[(1S,2R)-2-methoxycyclopentyl]amino]-6-methylpyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol
SMILESCO[C@@H]1CCC[C@@H]1Nc1nc(C)c(-c2nc3c(C4CC4)nccc3s2)c(N[C@@H]2C[C@H](CO)[C@@H](O)[C@H]2O)n1
InChIInChI=1S/C26H34N6O4S/c1-12-19(25-31-21-18(37-25)8-9-27-20(21)13-6-7-13)24(29-16-10-14(11-33)22(34)23(16)35)32-26(28-12)30-15-4-3-5-17(15)36-2/h8-9,13-17,22-23,33-35H,3-7,10-11H2,1-2H3,(H2,28,29,30,32)/t14-,15+,16-,17-,22-,23+/m1/s1
InChIKeyBANRYXFMQBRQAR-PRLFORLASA-N
XLogP2.83
TPSA145.54 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.66
LogP ≤ 52.83
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

Analyze (1R,2S,3R,5R)-3-[[5-(4-cyclopropyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)-2-[[(1S,2R)-2-methoxycyclopentyl]amino]-6-methylpyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,2S,3R,5R)-3-[[5-(4-cyclopropyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)-2-[[(1S,2R)-2-methoxycyclopentyl]amino]-6-methylpyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol?
The IUPAC name of (1R,2S,3R,5R)-3-[[5-(4-cyclopropyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)-2-[[(1S,2R)-2-methoxycyclopentyl]amino]-6-methylpyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol (CID 90366453) is (1R,2S,3R,5R)-3-[[5-(4-cyclopropyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)-2-[[(1S,2R)-2-methoxycyclopentyl]amino]-6-methylpyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol.
What is the SMILES notation for (1R,2S,3R,5R)-3-[[5-(4-cyclopropyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)-2-[[(1S,2R)-2-methoxycyclopentyl]amino]-6-methylpyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol?
The canonical SMILES for (1R,2S,3R,5R)-3-[[5-(4-cyclopropyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)-2-[[(1S,2R)-2-methoxycyclopentyl]amino]-6-methylpyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol is CO[C@@H]1CCC[C@@H]1Nc1nc(C)c(-c2nc3c(C4CC4)nccc3s2)c(N[C@@H]2C[C@H](CO)[C@@H](O)[C@H]2O)n1.
What is the InChIKey of (1R,2S,3R,5R)-3-[[5-(4-cyclopropyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)-2-[[(1S,2R)-2-methoxycyclopentyl]amino]-6-methylpyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol?
The InChIKey is BANRYXFMQBRQAR-PRLFORLASA-N. The full InChI is InChI=1S/C26H34N6O4S/c1-12-19(25-31-21-18(37-25)8-9-27-20(21)13-6-7-13)24(29-16-10-14(11-33)22(34)23(16)35)32-26(28-12)30-15-4-3-5-17(15)36-2/h8-9,13-17,22-23,33-35H,3-7,10-11H2,1-2H3,(H2,28,29,30,32)/t14-,15+,16-,17-,22-,23+/m1/s1.
What are the key properties of (1R,2S,3R,5R)-3-[[5-(4-cyclopropyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)-2-[[(1S,2R)-2-methoxycyclopentyl]amino]-6-methylpyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol?
(1R,2S,3R,5R)-3-[[5-(4-cyclopropyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)-2-[[(1S,2R)-2-methoxycyclopentyl]amino]-6-methylpyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol has a molecular weight of 526.66 g/mol, XLogP of 2.83, 8 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,3R,5R)-3-[[5-(4-cyclopropyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)-2-[[(1S,2R)-2-methoxycyclopentyl]amino]-6-methylpyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol is sourced from PubChem (CID 90366453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).