cis-(1S,3R)-3-[[2-phenyl-6-(pyridin-4-ylamino)pyrimidin-4-yl]amino]cyclopentan-1-ol

C20H21N5O — CID 139393284

IUPACcis-(1S,3R)-3-[[2-phenyl-6-(pyridin-4-ylamino)pyrimidin-4-yl]amino]cyclopentan-1-ol
SMILESO[C@H]1CC[C@@H](Nc2cc(Nc3ccncc3)nc(-c3ccccc3)n2)C1
InChIInChI=1S/C20H21N5O/c26-17-7-6-16(12-17)23-19-13-18(22-15-8-10-21-11-9-15)24-20(25-19)14-4-2-1-3-5-14/h1-5,8-11,13,16-17,26H,6-7,12H2,(H2,21,22,23,24,25)/t16-,17+/m1/s1
InChIKeyIVXNFZLPZGEXJT-SJORKVTESA-N
MW347.42 g/mol
LogP3.61
Rot. Bonds5

About cis-(1S,3R)-3-[[2-phenyl-6-(pyridin-4-ylamino)pyrimidin-4-yl]amino]cyclopentan-1-ol

cis-(1S,3R)-3-[[2-phenyl-6-(pyridin-4-ylamino)pyrimidin-4-yl]amino]cyclopentan-1-ol (PubChem CID 139393284) has the molecular formula C20H21N5O and a molecular weight of 347.42 g/mol. Its IUPAC name is cis-(1S,3R)-3-[[2-phenyl-6-(pyridin-4-ylamino)pyrimidin-4-yl]amino]cyclopentan-1-ol.

Molecular Properties

Compound Namecis-(1S,3R)-3-[[2-phenyl-6-(pyridin-4-ylamino)pyrimidin-4-yl]amino]cyclopentan-1-ol
PubChem CID139393284
Molecular FormulaC20H21N5O
Molecular Weight347.42 g/mol
Exact Mass347.17
IUPAC Namecis-(1S,3R)-3-[[2-phenyl-6-(pyridin-4-ylamino)pyrimidin-4-yl]amino]cyclopentan-1-ol
SMILESO[C@H]1CC[C@@H](Nc2cc(Nc3ccncc3)nc(-c3ccccc3)n2)C1
InChIInChI=1S/C20H21N5O/c26-17-7-6-16(12-17)23-19-13-18(22-15-8-10-21-11-9-15)24-20(25-19)14-4-2-1-3-5-14/h1-5,8-11,13,16-17,26H,6-7,12H2,(H2,21,22,23,24,25)/t16-,17+/m1/s1
InChIKeyIVXNFZLPZGEXJT-SJORKVTESA-N
XLogP3.61
TPSA82.96 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.42
LogP ≤ 53.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of cis-(1S,3R)-3-[[2-phenyl-6-(pyridin-4-ylamino)pyrimidin-4-yl]amino]cyclopentan-1-ol?
The IUPAC name of cis-(1S,3R)-3-[[2-phenyl-6-(pyridin-4-ylamino)pyrimidin-4-yl]amino]cyclopentan-1-ol (CID 139393284) is cis-(1S,3R)-3-[[2-phenyl-6-(pyridin-4-ylamino)pyrimidin-4-yl]amino]cyclopentan-1-ol.
What is the SMILES notation for cis-(1S,3R)-3-[[2-phenyl-6-(pyridin-4-ylamino)pyrimidin-4-yl]amino]cyclopentan-1-ol?
The canonical SMILES for cis-(1S,3R)-3-[[2-phenyl-6-(pyridin-4-ylamino)pyrimidin-4-yl]amino]cyclopentan-1-ol is O[C@H]1CC[C@@H](Nc2cc(Nc3ccncc3)nc(-c3ccccc3)n2)C1.
What is the InChIKey of cis-(1S,3R)-3-[[2-phenyl-6-(pyridin-4-ylamino)pyrimidin-4-yl]amino]cyclopentan-1-ol?
The InChIKey is IVXNFZLPZGEXJT-SJORKVTESA-N. The full InChI is InChI=1S/C20H21N5O/c26-17-7-6-16(12-17)23-19-13-18(22-15-8-10-21-11-9-15)24-20(25-19)14-4-2-1-3-5-14/h1-5,8-11,13,16-17,26H,6-7,12H2,(H2,21,22,23,24,25)/t16-,17+/m1/s1.
What are the key properties of cis-(1S,3R)-3-[[2-phenyl-6-(pyridin-4-ylamino)pyrimidin-4-yl]amino]cyclopentan-1-ol?
cis-(1S,3R)-3-[[2-phenyl-6-(pyridin-4-ylamino)pyrimidin-4-yl]amino]cyclopentan-1-ol has a molecular weight of 347.42 g/mol, XLogP of 3.61, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1S,3R)-3-[[2-phenyl-6-(pyridin-4-ylamino)pyrimidin-4-yl]amino]cyclopentan-1-ol is sourced from PubChem (CID 139393284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).