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

C23H30N6O3S — CID 143946364

IUPAC(1R,2R,3R)-1-[[2-(cyclopropylmethylamino)-5-(4,6-dimethyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)-6-methylpyrimidin-4-yl]amino]-3-(hydroxymethyl)cyclopentane-1,2-diol
SMILESCc1cc2sc(-c3c(C)nc(NCC4CC4)nc3N[C@@]3(O)CC[C@H](CO)[C@H]3O)nc2c(C)n1
InChIInChI=1S/C23H30N6O3S/c1-11-8-16-18(13(3)25-11)27-21(33-16)17-12(2)26-22(24-9-14-4-5-14)28-20(17)29-23(32)7-6-15(10-30)19(23)31/h8,14-15,19,30-32H,4-7,9-10H2,1-3H3,(H2,24,26,28,29)/t15-,19-,23-/m1/s1
InChIKeyPOVFGHMGVVUSOO-NFHUAXAMSA-N
MW470.60 g/mol
LogP2.76
Rot. Bonds7

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

(1R,2R,3R)-1-[[2-(cyclopropylmethylamino)-5-(4,6-dimethyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)-6-methylpyrimidin-4-yl]amino]-3-(hydroxymethyl)cyclopentane-1,2-diol (PubChem CID 143946364) has the molecular formula C23H30N6O3S and a molecular weight of 470.60 g/mol. Its IUPAC name is (1R,2R,3R)-1-[[2-(cyclopropylmethylamino)-5-(4,6-dimethyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)-6-methylpyrimidin-4-yl]amino]-3-(hydroxymethyl)cyclopentane-1,2-diol.

Molecular Properties

Compound Name(1R,2R,3R)-1-[[2-(cyclopropylmethylamino)-5-(4,6-dimethyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)-6-methylpyrimidin-4-yl]amino]-3-(hydroxymethyl)cyclopentane-1,2-diol
PubChem CID143946364
Molecular FormulaC23H30N6O3S
Molecular Weight470.60 g/mol
Exact Mass470.21
IUPAC Name(1R,2R,3R)-1-[[2-(cyclopropylmethylamino)-5-(4,6-dimethyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)-6-methylpyrimidin-4-yl]amino]-3-(hydroxymethyl)cyclopentane-1,2-diol
SMILESCc1cc2sc(-c3c(C)nc(NCC4CC4)nc3N[C@@]3(O)CC[C@H](CO)[C@H]3O)nc2c(C)n1
InChIInChI=1S/C23H30N6O3S/c1-11-8-16-18(13(3)25-11)27-21(33-16)17-12(2)26-22(24-9-14-4-5-14)28-20(17)29-23(32)7-6-15(10-30)19(23)31/h8,14-15,19,30-32H,4-7,9-10H2,1-3H3,(H2,24,26,28,29)/t15-,19-,23-/m1/s1
InChIKeyPOVFGHMGVVUSOO-NFHUAXAMSA-N
XLogP2.76
TPSA136.31 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.60
LogP ≤ 52.76
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

1-[[2-(cyclopropylmethylamino)-5-(4-methoxy-1,3-benzothiazol-2-yl)-6-methylpyrimidin-4-yl]amino]-3-(hydroxymethyl)cyclopentane-1,2-diol
CID 90696180
(1S,2R,3R)-1-[[2-(cyclopropylmethylamino)-5-(4-ethyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)-6-methylpyrimidin-4-yl]amino]-3-(hydroxymethyl)cyclopentane-1,2-diol
CID 143945884
3-(hydroxymethyl)-1-[[6-methyl-5-(4-methyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)-2-[[1-[4-(trifluoromethoxy)phenyl]azetidin-3-yl]methylamino]pyrimidin-4-yl]amino]cyclopentane-1,2-diol
CID 123357121
3-(hydroxymethyl)-1-[[6-methyl-5-(4-methyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)-2-(2,2,3,3,3-pentafluoropropylamino)pyrimidin-4-yl]amino]cyclopentane-1,2-diol
CID 123734093
1-[[2-(cyclopropylmethylamino)-5-(7-methoxy-5-methylfuro[2,3-c]pyridin-2-yl)-6-methylpyrimidin-4-yl]amino]-3-(hydroxymethyl)cyclopentane-1,2-diol
CID 91106145
(1R,2R,3R)-3-(hydroxymethyl)-1-[[6-methyl-5-(4-methyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)-2-[[(2R)-1,1,1-trifluoropropan-2-yl]amino]pyrimidin-4-yl]amino]cyclopentane-1,2-diol
CID 143945454
1-[[2-(ethylamino)-6-methyl-5-(4-propyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)pyrimidin-4-yl]amino]-3-(hydroxymethyl)cyclopentane-1,2-diol
CID 91282323
1-[[2-(2-tert-butylsulfonylethylamino)-6-methyl-5-(4-methyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)pyrimidin-4-yl]amino]-3-(hydroxymethyl)cyclopentane-1,2-diol
CID 123342507
1-[[2-(2-ethoxyethylamino)-5-(5-methoxy-1,3-benzothiazol-2-yl)-6-methylpyrimidin-4-yl]amino]-3-(hydroxymethyl)cyclopentane-1,2-diol
CID 91219081
2-[[4-[[1,2-dihydroxy-3-(hydroxymethyl)cyclopentyl]amino]-6-methyl-5-(4-methyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)pyrimidin-2-yl]amino]propanamide
CID 123915002
1-[[2-[[cyclopropyl-(4-methylphenyl)methyl]amino]-6-methyl-5-(4-methyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)pyrimidin-4-yl]amino]-3-(hydroxymethyl)cyclopentane-1,2-diol
CID 90932942
(1S,2R,3R)-3-(hydroxymethyl)-1-[[6-methyl-5-([1,3]thiazolo[4,5-c]pyridin-2-yl)-2-[[1-[4-(trifluoromethoxy)phenyl]piperidin-4-yl]methylamino]pyrimidin-4-yl]amino]cyclopentane-1,2-diol
CID 162589504

Frequently Asked Questions

What is the IUPAC name of (1R,2R,3R)-1-[[2-(cyclopropylmethylamino)-5-(4,6-dimethyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)-6-methylpyrimidin-4-yl]amino]-3-(hydroxymethyl)cyclopentane-1,2-diol?
The IUPAC name of (1R,2R,3R)-1-[[2-(cyclopropylmethylamino)-5-(4,6-dimethyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)-6-methylpyrimidin-4-yl]amino]-3-(hydroxymethyl)cyclopentane-1,2-diol (CID 143946364) is (1R,2R,3R)-1-[[2-(cyclopropylmethylamino)-5-(4,6-dimethyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)-6-methylpyrimidin-4-yl]amino]-3-(hydroxymethyl)cyclopentane-1,2-diol.
What is the SMILES notation for (1R,2R,3R)-1-[[2-(cyclopropylmethylamino)-5-(4,6-dimethyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)-6-methylpyrimidin-4-yl]amino]-3-(hydroxymethyl)cyclopentane-1,2-diol?
The canonical SMILES for (1R,2R,3R)-1-[[2-(cyclopropylmethylamino)-5-(4,6-dimethyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)-6-methylpyrimidin-4-yl]amino]-3-(hydroxymethyl)cyclopentane-1,2-diol is Cc1cc2sc(-c3c(C)nc(NCC4CC4)nc3N[C@@]3(O)CC[C@H](CO)[C@H]3O)nc2c(C)n1.
What is the InChIKey of (1R,2R,3R)-1-[[2-(cyclopropylmethylamino)-5-(4,6-dimethyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)-6-methylpyrimidin-4-yl]amino]-3-(hydroxymethyl)cyclopentane-1,2-diol?
The InChIKey is POVFGHMGVVUSOO-NFHUAXAMSA-N. The full InChI is InChI=1S/C23H30N6O3S/c1-11-8-16-18(13(3)25-11)27-21(33-16)17-12(2)26-22(24-9-14-4-5-14)28-20(17)29-23(32)7-6-15(10-30)19(23)31/h8,14-15,19,30-32H,4-7,9-10H2,1-3H3,(H2,24,26,28,29)/t15-,19-,23-/m1/s1.
What are the key properties of (1R,2R,3R)-1-[[2-(cyclopropylmethylamino)-5-(4,6-dimethyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)-6-methylpyrimidin-4-yl]amino]-3-(hydroxymethyl)cyclopentane-1,2-diol?
(1R,2R,3R)-1-[[2-(cyclopropylmethylamino)-5-(4,6-dimethyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)-6-methylpyrimidin-4-yl]amino]-3-(hydroxymethyl)cyclopentane-1,2-diol has a molecular weight of 470.60 g/mol, XLogP of 2.76, 7 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,3R)-1-[[2-(cyclopropylmethylamino)-5-(4,6-dimethyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)-6-methylpyrimidin-4-yl]amino]-3-(hydroxymethyl)cyclopentane-1,2-diol is sourced from PubChem (CID 143946364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).