3-(2-hydroxypropan-2-yl)-5-[[2-[(2-methoxy-4-pyridinyl)amino]-5-(4-methyl-1,3-thiazol-2-yl)pyrimidin-4-yl]amino]cyclopentane-1,2-diol

C22H28N6O4S — CID 123863582

IUPAC3-(2-hydroxypropan-2-yl)-5-[[2-[(2-methoxy-4-pyridinyl)amino]-5-(4-methyl-1,3-thiazol-2-yl)pyrimidin-4-yl]amino]cyclopentane-1,2-diol
SMILESCOc1cc(Nc2ncc(-c3nc(C)cs3)c(NC3CC(C(C)(C)O)C(O)C3O)n2)ccn1
InChIInChI=1S/C22H28N6O4S/c1-11-10-33-20(25-11)13-9-24-21(26-12-5-6-23-16(7-12)32-4)28-19(13)27-15-8-14(22(2,3)31)17(29)18(15)30/h5-7,9-10,14-15,17-18,29-31H,8H2,1-4H3,(H2,23,24,26,27,28)
InChIKeyMMYUBJIVWANVRC-UHFFFAOYSA-N
MW472.57 g/mol
LogP2.35
Rot. Bonds7

About 3-(2-hydroxypropan-2-yl)-5-[[2-[(2-methoxy-4-pyridinyl)amino]-5-(4-methyl-1,3-thiazol-2-yl)pyrimidin-4-yl]amino]cyclopentane-1,2-diol

3-(2-hydroxypropan-2-yl)-5-[[2-[(2-methoxy-4-pyridinyl)amino]-5-(4-methyl-1,3-thiazol-2-yl)pyrimidin-4-yl]amino]cyclopentane-1,2-diol (PubChem CID 123863582) has the molecular formula C22H28N6O4S and a molecular weight of 472.57 g/mol. Its IUPAC name is 3-(2-hydroxypropan-2-yl)-5-[[2-[(2-methoxy-4-pyridinyl)amino]-5-(4-methyl-1,3-thiazol-2-yl)pyrimidin-4-yl]amino]cyclopentane-1,2-diol.

Molecular Properties

Compound Name3-(2-hydroxypropan-2-yl)-5-[[2-[(2-methoxy-4-pyridinyl)amino]-5-(4-methyl-1,3-thiazol-2-yl)pyrimidin-4-yl]amino]cyclopentane-1,2-diol
PubChem CID123863582
Molecular FormulaC22H28N6O4S
Molecular Weight472.57 g/mol
Exact Mass472.19
IUPAC Name3-(2-hydroxypropan-2-yl)-5-[[2-[(2-methoxy-4-pyridinyl)amino]-5-(4-methyl-1,3-thiazol-2-yl)pyrimidin-4-yl]amino]cyclopentane-1,2-diol
SMILESCOc1cc(Nc2ncc(-c3nc(C)cs3)c(NC3CC(C(C)(C)O)C(O)C3O)n2)ccn1
InChIInChI=1S/C22H28N6O4S/c1-11-10-33-20(25-11)13-9-24-21(26-12-5-6-23-16(7-12)32-4)28-19(13)27-15-8-14(22(2,3)31)17(29)18(15)30/h5-7,9-10,14-15,17-18,29-31H,8H2,1-4H3,(H2,23,24,26,27,28)
InChIKeyMMYUBJIVWANVRC-UHFFFAOYSA-N
XLogP2.35
TPSA145.54 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.57
LogP ≤ 52.35
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

Analyze 3-(2-hydroxypropan-2-yl)-5-[[2-[(2-methoxy-4-pyridinyl)amino]-5-(4-methyl-1,3-thiazol-2-yl)pyrimidin-4-yl]amino]cyclopentane-1,2-diol with MolForge

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Related Compounds

3-(hydroxymethyl)-5-[[2-[(2-methoxy-4-pyridinyl)amino]-5-(4-phenyl-1,3-thiazol-2-yl)pyrimidin-4-yl]amino]cyclopentane-1,2-diol
CID 123712622
(1R,2S,3R,5R)-3-[[2-[(2,6-dimethyl-4-pyridinyl)amino]-5-(4-methyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)pyrimidin-4-yl]amino]-5-(2-hydroxypropan-2-yl)cyclopentane-1,2-diol
CID 118453726
3-[[5-(1,3-benzothiazol-2-yl)-4-[[2,3-dihydroxy-4-(2-hydroxypropan-2-yl)cyclopentyl]amino]pyrimidin-2-yl]amino]benzamide
CID 123497399
N-(2-methoxy-4-pyridinyl)-4-methylpyrimidin-2-amine
CID 66596222
5-chloro-2-N-(2-methoxy-4-pyridinyl)-4-N-(2-methylphenyl)pyrimidine-2,4-diamine
CID 155665823
(1R,2S,5R)-3-[[5-(1,3-benzothiazol-2-yl)-2-[(2,6-dimethyl-4-pyridinyl)amino]pyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol;hydrochloride
CID 118719439
methyl (1R,2R,3R,4R)-4-[[5-(1,3-benzothiazol-2-yl)-2-[(2,6-dimethyl-4-pyridinyl)amino]pyrimidin-4-yl]amino]-2-hydroxy-3-methoxycyclopentane-1-carboxylate
CID 137440335
(1R,2S,5S)-3-[[2-(2-cyclopropylethylamino)-6-methyl-5-(4-methyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)pyrimidin-4-yl]amino]-5-(2-hydroxypropan-2-yl)cyclopentane-1,2-diol
CID 122532240
3-[[5-(1,3-benzothiazol-2-yl)-4-[[3-hydroxy-4-(2-hydroxypropan-2-yl)cyclopentyl]amino]pyrimidin-2-yl]amino]benzonitrile
CID 123373400
(1R,2S,3R,5S)-3-[[2-[2-(dimethylamino)ethylamino]-6-methyl-5-(4-methyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)pyrimidin-4-yl]amino]-5-(2-hydroxypropan-2-yl)cyclopentane-1,2-diol
CID 71453362
(1R,2S,5R)-3-[[5-(1,3-benzothiazol-2-yl)-2-[3-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol
CID 118719442
(1R,2S,5S)-3-[[2-[(1-hydroxycyclohexyl)methylamino]-6-methyl-5-(4-methyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)pyrimidin-4-yl]amino]-5-(2-hydroxypropan-2-yl)cyclopentane-1,2-diol
CID 90368941

Frequently Asked Questions

What is the IUPAC name of 3-(2-hydroxypropan-2-yl)-5-[[2-[(2-methoxy-4-pyridinyl)amino]-5-(4-methyl-1,3-thiazol-2-yl)pyrimidin-4-yl]amino]cyclopentane-1,2-diol?
The IUPAC name of 3-(2-hydroxypropan-2-yl)-5-[[2-[(2-methoxy-4-pyridinyl)amino]-5-(4-methyl-1,3-thiazol-2-yl)pyrimidin-4-yl]amino]cyclopentane-1,2-diol (CID 123863582) is 3-(2-hydroxypropan-2-yl)-5-[[2-[(2-methoxy-4-pyridinyl)amino]-5-(4-methyl-1,3-thiazol-2-yl)pyrimidin-4-yl]amino]cyclopentane-1,2-diol.
What is the SMILES notation for 3-(2-hydroxypropan-2-yl)-5-[[2-[(2-methoxy-4-pyridinyl)amino]-5-(4-methyl-1,3-thiazol-2-yl)pyrimidin-4-yl]amino]cyclopentane-1,2-diol?
The canonical SMILES for 3-(2-hydroxypropan-2-yl)-5-[[2-[(2-methoxy-4-pyridinyl)amino]-5-(4-methyl-1,3-thiazol-2-yl)pyrimidin-4-yl]amino]cyclopentane-1,2-diol is COc1cc(Nc2ncc(-c3nc(C)cs3)c(NC3CC(C(C)(C)O)C(O)C3O)n2)ccn1.
What is the InChIKey of 3-(2-hydroxypropan-2-yl)-5-[[2-[(2-methoxy-4-pyridinyl)amino]-5-(4-methyl-1,3-thiazol-2-yl)pyrimidin-4-yl]amino]cyclopentane-1,2-diol?
The InChIKey is MMYUBJIVWANVRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N6O4S/c1-11-10-33-20(25-11)13-9-24-21(26-12-5-6-23-16(7-12)32-4)28-19(13)27-15-8-14(22(2,3)31)17(29)18(15)30/h5-7,9-10,14-15,17-18,29-31H,8H2,1-4H3,(H2,23,24,26,27,28).
What are the key properties of 3-(2-hydroxypropan-2-yl)-5-[[2-[(2-methoxy-4-pyridinyl)amino]-5-(4-methyl-1,3-thiazol-2-yl)pyrimidin-4-yl]amino]cyclopentane-1,2-diol?
3-(2-hydroxypropan-2-yl)-5-[[2-[(2-methoxy-4-pyridinyl)amino]-5-(4-methyl-1,3-thiazol-2-yl)pyrimidin-4-yl]amino]cyclopentane-1,2-diol has a molecular weight of 472.57 g/mol, XLogP of 2.35, 7 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-hydroxypropan-2-yl)-5-[[2-[(2-methoxy-4-pyridinyl)amino]-5-(4-methyl-1,3-thiazol-2-yl)pyrimidin-4-yl]amino]cyclopentane-1,2-diol is sourced from PubChem (CID 123863582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).