(1S,2R,3S)-3-[[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]amino]cyclohexane-1,2-diol

C24H27N7O2 — CID 121347844

IUPAC(1S,2R,3S)-3-[[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]amino]cyclohexane-1,2-diol
SMILESCn1cc(-c2cccc(-c3ncc(-c4cnn(C)c4)c(N[C@H]4CCC[C@H](O)[C@@H]4O)n3)c2)cn1
InChIInChI=1S/C24H27N7O2/c1-30-13-17(10-26-30)15-5-3-6-16(9-15)23-25-12-19(18-11-27-31(2)14-18)24(29-23)28-20-7-4-8-21(32)22(20)33/h3,5-6,9-14,20-22,32-33H,4,7-8H2,1-2H3,(H,25,28,29)/t20-,21-,22+/m0/s1
InChIKeyUVHWQKYXRJARRI-FDFHNCONSA-N
MW445.53 g/mol
LogP2.63
Rot. Bonds5

About (1S,2R,3S)-3-[[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]amino]cyclohexane-1,2-diol

(1S,2R,3S)-3-[[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]amino]cyclohexane-1,2-diol (PubChem CID 121347844) has the molecular formula C24H27N7O2 and a molecular weight of 445.53 g/mol. Its IUPAC name is (1S,2R,3S)-3-[[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]amino]cyclohexane-1,2-diol.

Molecular Properties

Compound Name(1S,2R,3S)-3-[[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]amino]cyclohexane-1,2-diol
PubChem CID121347844
Molecular FormulaC24H27N7O2
Molecular Weight445.53 g/mol
Exact Mass445.22
IUPAC Name(1S,2R,3S)-3-[[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]amino]cyclohexane-1,2-diol
SMILESCn1cc(-c2cccc(-c3ncc(-c4cnn(C)c4)c(N[C@H]4CCC[C@H](O)[C@@H]4O)n3)c2)cn1
InChIInChI=1S/C24H27N7O2/c1-30-13-17(10-26-30)15-5-3-6-16(9-15)23-25-12-19(18-11-27-31(2)14-18)24(29-23)28-20-7-4-8-21(32)22(20)33/h3,5-6,9-14,20-22,32-33H,4,7-8H2,1-2H3,(H,25,28,29)/t20-,21-,22+/m0/s1
InChIKeyUVHWQKYXRJARRI-FDFHNCONSA-N
XLogP2.63
TPSA113.91 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.53
LogP ≤ 52.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze (1S,2R,3S)-3-[[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]amino]cyclohexane-1,2-diol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,2R,3S)-3-[[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]amino]cyclohexane-1,2-diol?
The IUPAC name of (1S,2R,3S)-3-[[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]amino]cyclohexane-1,2-diol (CID 121347844) is (1S,2R,3S)-3-[[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]amino]cyclohexane-1,2-diol.
What is the SMILES notation for (1S,2R,3S)-3-[[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]amino]cyclohexane-1,2-diol?
The canonical SMILES for (1S,2R,3S)-3-[[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]amino]cyclohexane-1,2-diol is Cn1cc(-c2cccc(-c3ncc(-c4cnn(C)c4)c(N[C@H]4CCC[C@H](O)[C@@H]4O)n3)c2)cn1.
What is the InChIKey of (1S,2R,3S)-3-[[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]amino]cyclohexane-1,2-diol?
The InChIKey is UVHWQKYXRJARRI-FDFHNCONSA-N. The full InChI is InChI=1S/C24H27N7O2/c1-30-13-17(10-26-30)15-5-3-6-16(9-15)23-25-12-19(18-11-27-31(2)14-18)24(29-23)28-20-7-4-8-21(32)22(20)33/h3,5-6,9-14,20-22,32-33H,4,7-8H2,1-2H3,(H,25,28,29)/t20-,21-,22+/m0/s1.
What are the key properties of (1S,2R,3S)-3-[[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]amino]cyclohexane-1,2-diol?
(1S,2R,3S)-3-[[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]amino]cyclohexane-1,2-diol has a molecular weight of 445.53 g/mol, XLogP of 2.63, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,3S)-3-[[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]amino]cyclohexane-1,2-diol is sourced from PubChem (CID 121347844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).