(1R,2S,5S)-3-[[5-(1,3-benzothiazol-2-yl)-2-[(2,6-dimethyl-4-pyridinyl)amino]pyrimidin-4-yl]amino]-5-(2-hydroxypropan-2-yl)cyclopentane-1,2-diol

C26H30N6O3S — CID 118719443

IUPAC(1R,2S,5S)-3-[[5-(1,3-benzothiazol-2-yl)-2-[(2,6-dimethyl-4-pyridinyl)amino]pyrimidin-4-yl]amino]-5-(2-hydroxypropan-2-yl)cyclopentane-1,2-diol
SMILESCc1cc(Nc2ncc(-c3nc4ccccc4s3)c(NC3C[C@H](C(C)(C)O)[C@@H](O)[C@H]3O)n2)cc(C)n1
InChIInChI=1S/C26H30N6O3S/c1-13-9-15(10-14(2)28-13)29-25-27-12-16(24-31-18-7-5-6-8-20(18)36-24)23(32-25)30-19-11-17(26(3,4)35)21(33)22(19)34/h5-10,12,17,19,21-22,33-35H,11H2,1-4H3,(H2,27,28,29,30,32)/t17-,19?,21+,22-/m0/s1
InChIKeyBEUBKTGYFWGCCS-XHQJWINKSA-N
MW506.63 g/mol
LogP3.80
Rot. Bonds6

About (1R,2S,5S)-3-[[5-(1,3-benzothiazol-2-yl)-2-[(2,6-dimethyl-4-pyridinyl)amino]pyrimidin-4-yl]amino]-5-(2-hydroxypropan-2-yl)cyclopentane-1,2-diol

(1R,2S,5S)-3-[[5-(1,3-benzothiazol-2-yl)-2-[(2,6-dimethyl-4-pyridinyl)amino]pyrimidin-4-yl]amino]-5-(2-hydroxypropan-2-yl)cyclopentane-1,2-diol (PubChem CID 118719443) has the molecular formula C26H30N6O3S and a molecular weight of 506.63 g/mol. Its IUPAC name is (1R,2S,5S)-3-[[5-(1,3-benzothiazol-2-yl)-2-[(2,6-dimethyl-4-pyridinyl)amino]pyrimidin-4-yl]amino]-5-(2-hydroxypropan-2-yl)cyclopentane-1,2-diol.

Molecular Properties

Compound Name(1R,2S,5S)-3-[[5-(1,3-benzothiazol-2-yl)-2-[(2,6-dimethyl-4-pyridinyl)amino]pyrimidin-4-yl]amino]-5-(2-hydroxypropan-2-yl)cyclopentane-1,2-diol
PubChem CID118719443
Molecular FormulaC26H30N6O3S
Molecular Weight506.63 g/mol
Exact Mass506.21
IUPAC Name(1R,2S,5S)-3-[[5-(1,3-benzothiazol-2-yl)-2-[(2,6-dimethyl-4-pyridinyl)amino]pyrimidin-4-yl]amino]-5-(2-hydroxypropan-2-yl)cyclopentane-1,2-diol
SMILESCc1cc(Nc2ncc(-c3nc4ccccc4s3)c(NC3C[C@H](C(C)(C)O)[C@@H](O)[C@H]3O)n2)cc(C)n1
InChIInChI=1S/C26H30N6O3S/c1-13-9-15(10-14(2)28-13)29-25-27-12-16(24-31-18-7-5-6-8-20(18)36-24)23(32-25)30-19-11-17(26(3,4)35)21(33)22(19)34/h5-10,12,17,19,21-22,33-35H,11H2,1-4H3,(H2,27,28,29,30,32)/t17-,19?,21+,22-/m0/s1
InChIKeyBEUBKTGYFWGCCS-XHQJWINKSA-N
XLogP3.80
TPSA136.31 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.63
LogP ≤ 53.80
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Analyze (1R,2S,5S)-3-[[5-(1,3-benzothiazol-2-yl)-2-[(2,6-dimethyl-4-pyridinyl)amino]pyrimidin-4-yl]amino]-5-(2-hydroxypropan-2-yl)cyclopentane-1,2-diol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,2S,5S)-3-[[5-(1,3-benzothiazol-2-yl)-2-[(2,6-dimethyl-4-pyridinyl)amino]pyrimidin-4-yl]amino]-5-(2-hydroxypropan-2-yl)cyclopentane-1,2-diol?
The IUPAC name of (1R,2S,5S)-3-[[5-(1,3-benzothiazol-2-yl)-2-[(2,6-dimethyl-4-pyridinyl)amino]pyrimidin-4-yl]amino]-5-(2-hydroxypropan-2-yl)cyclopentane-1,2-diol (CID 118719443) is (1R,2S,5S)-3-[[5-(1,3-benzothiazol-2-yl)-2-[(2,6-dimethyl-4-pyridinyl)amino]pyrimidin-4-yl]amino]-5-(2-hydroxypropan-2-yl)cyclopentane-1,2-diol.
What is the SMILES notation for (1R,2S,5S)-3-[[5-(1,3-benzothiazol-2-yl)-2-[(2,6-dimethyl-4-pyridinyl)amino]pyrimidin-4-yl]amino]-5-(2-hydroxypropan-2-yl)cyclopentane-1,2-diol?
The canonical SMILES for (1R,2S,5S)-3-[[5-(1,3-benzothiazol-2-yl)-2-[(2,6-dimethyl-4-pyridinyl)amino]pyrimidin-4-yl]amino]-5-(2-hydroxypropan-2-yl)cyclopentane-1,2-diol is Cc1cc(Nc2ncc(-c3nc4ccccc4s3)c(NC3C[C@H](C(C)(C)O)[C@@H](O)[C@H]3O)n2)cc(C)n1.
What is the InChIKey of (1R,2S,5S)-3-[[5-(1,3-benzothiazol-2-yl)-2-[(2,6-dimethyl-4-pyridinyl)amino]pyrimidin-4-yl]amino]-5-(2-hydroxypropan-2-yl)cyclopentane-1,2-diol?
The InChIKey is BEUBKTGYFWGCCS-XHQJWINKSA-N. The full InChI is InChI=1S/C26H30N6O3S/c1-13-9-15(10-14(2)28-13)29-25-27-12-16(24-31-18-7-5-6-8-20(18)36-24)23(32-25)30-19-11-17(26(3,4)35)21(33)22(19)34/h5-10,12,17,19,21-22,33-35H,11H2,1-4H3,(H2,27,28,29,30,32)/t17-,19?,21+,22-/m0/s1.
What are the key properties of (1R,2S,5S)-3-[[5-(1,3-benzothiazol-2-yl)-2-[(2,6-dimethyl-4-pyridinyl)amino]pyrimidin-4-yl]amino]-5-(2-hydroxypropan-2-yl)cyclopentane-1,2-diol?
(1R,2S,5S)-3-[[5-(1,3-benzothiazol-2-yl)-2-[(2,6-dimethyl-4-pyridinyl)amino]pyrimidin-4-yl]amino]-5-(2-hydroxypropan-2-yl)cyclopentane-1,2-diol has a molecular weight of 506.63 g/mol, XLogP of 3.80, 6 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,5S)-3-[[5-(1,3-benzothiazol-2-yl)-2-[(2,6-dimethyl-4-pyridinyl)amino]pyrimidin-4-yl]amino]-5-(2-hydroxypropan-2-yl)cyclopentane-1,2-diol is sourced from PubChem (CID 118719443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).