3-[(E)-2-[2-amino-4-chloro-6-[[(1R,2S,3R,4R)-2,3-dihydroxy-4-(hydroxymethyl)cyclopentyl]amino]pyrimidin-5-yl]ethenyl]benzonitrile

C19H20ClN5O3 — CID 46175405

IUPAC3-[(E)-2-[2-amino-4-chloro-6-[[(1R,2S,3R,4R)-2,3-dihydroxy-4-(hydroxymethyl)cyclopentyl]amino]pyrimidin-5-yl]ethenyl]benzonitrile
SMILESN#Cc1cccc(/C=C/c2c(Cl)nc(N)nc2N[C@@H]2C[C@H](CO)[C@@H](O)[C@H]2O)c1
InChIInChI=1S/C19H20ClN5O3/c20-17-13(5-4-10-2-1-3-11(6-10)8-21)18(25-19(22)24-17)23-14-7-12(9-26)15(27)16(14)28/h1-6,12,14-16,26-28H,7,9H2,(H3,22,23,24,25)/b5-4+/t12-,14-,15-,16+/m1/s1
InChIKeySTRXWVUOPFNAGN-MDNUZETRSA-N
MW401.85 g/mol
LogP1.27
Rot. Bonds5

About 3-[(E)-2-[2-amino-4-chloro-6-[[(1R,2S,3R,4R)-2,3-dihydroxy-4-(hydroxymethyl)cyclopentyl]amino]pyrimidin-5-yl]ethenyl]benzonitrile

3-[(E)-2-[2-amino-4-chloro-6-[[(1R,2S,3R,4R)-2,3-dihydroxy-4-(hydroxymethyl)cyclopentyl]amino]pyrimidin-5-yl]ethenyl]benzonitrile (PubChem CID 46175405) has the molecular formula C19H20ClN5O3 and a molecular weight of 401.85 g/mol. Its IUPAC name is 3-[(E)-2-[2-amino-4-chloro-6-[[(1R,2S,3R,4R)-2,3-dihydroxy-4-(hydroxymethyl)cyclopentyl]amino]pyrimidin-5-yl]ethenyl]benzonitrile.

Molecular Properties

Compound Name3-[(E)-2-[2-amino-4-chloro-6-[[(1R,2S,3R,4R)-2,3-dihydroxy-4-(hydroxymethyl)cyclopentyl]amino]pyrimidin-5-yl]ethenyl]benzonitrile
PubChem CID46175405
Molecular FormulaC19H20ClN5O3
Molecular Weight401.85 g/mol
Exact Mass401.13
IUPAC Name3-[(E)-2-[2-amino-4-chloro-6-[[(1R,2S,3R,4R)-2,3-dihydroxy-4-(hydroxymethyl)cyclopentyl]amino]pyrimidin-5-yl]ethenyl]benzonitrile
SMILESN#Cc1cccc(/C=C/c2c(Cl)nc(N)nc2N[C@@H]2C[C@H](CO)[C@@H](O)[C@H]2O)c1
InChIInChI=1S/C19H20ClN5O3/c20-17-13(5-4-10-2-1-3-11(6-10)8-21)18(25-19(22)24-17)23-14-7-12(9-26)15(27)16(14)28/h1-6,12,14-16,26-28H,7,9H2,(H3,22,23,24,25)/b5-4+/t12-,14-,15-,16+/m1/s1
InChIKeySTRXWVUOPFNAGN-MDNUZETRSA-N
XLogP1.27
TPSA148.31 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.85
LogP ≤ 51.27
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Analyze 3-[(E)-2-[2-amino-4-chloro-6-[[(1R,2S,3R,4R)-2,3-dihydroxy-4-(hydroxymethyl)cyclopentyl]amino]pyrimidin-5-yl]ethenyl]benzonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[(E)-2-[2-amino-4-chloro-6-[[(1R,2S,3R,4R)-2,3-dihydroxy-4-(hydroxymethyl)cyclopentyl]amino]pyrimidin-5-yl]ethenyl]benzonitrile?
The IUPAC name of 3-[(E)-2-[2-amino-4-chloro-6-[[(1R,2S,3R,4R)-2,3-dihydroxy-4-(hydroxymethyl)cyclopentyl]amino]pyrimidin-5-yl]ethenyl]benzonitrile (CID 46175405) is 3-[(E)-2-[2-amino-4-chloro-6-[[(1R,2S,3R,4R)-2,3-dihydroxy-4-(hydroxymethyl)cyclopentyl]amino]pyrimidin-5-yl]ethenyl]benzonitrile.
What is the SMILES notation for 3-[(E)-2-[2-amino-4-chloro-6-[[(1R,2S,3R,4R)-2,3-dihydroxy-4-(hydroxymethyl)cyclopentyl]amino]pyrimidin-5-yl]ethenyl]benzonitrile?
The canonical SMILES for 3-[(E)-2-[2-amino-4-chloro-6-[[(1R,2S,3R,4R)-2,3-dihydroxy-4-(hydroxymethyl)cyclopentyl]amino]pyrimidin-5-yl]ethenyl]benzonitrile is N#Cc1cccc(/C=C/c2c(Cl)nc(N)nc2N[C@@H]2C[C@H](CO)[C@@H](O)[C@H]2O)c1.
What is the InChIKey of 3-[(E)-2-[2-amino-4-chloro-6-[[(1R,2S,3R,4R)-2,3-dihydroxy-4-(hydroxymethyl)cyclopentyl]amino]pyrimidin-5-yl]ethenyl]benzonitrile?
The InChIKey is STRXWVUOPFNAGN-MDNUZETRSA-N. The full InChI is InChI=1S/C19H20ClN5O3/c20-17-13(5-4-10-2-1-3-11(6-10)8-21)18(25-19(22)24-17)23-14-7-12(9-26)15(27)16(14)28/h1-6,12,14-16,26-28H,7,9H2,(H3,22,23,24,25)/b5-4+/t12-,14-,15-,16+/m1/s1.
What are the key properties of 3-[(E)-2-[2-amino-4-chloro-6-[[(1R,2S,3R,4R)-2,3-dihydroxy-4-(hydroxymethyl)cyclopentyl]amino]pyrimidin-5-yl]ethenyl]benzonitrile?
3-[(E)-2-[2-amino-4-chloro-6-[[(1R,2S,3R,4R)-2,3-dihydroxy-4-(hydroxymethyl)cyclopentyl]amino]pyrimidin-5-yl]ethenyl]benzonitrile has a molecular weight of 401.85 g/mol, XLogP of 1.27, 5 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(E)-2-[2-amino-4-chloro-6-[[(1R,2S,3R,4R)-2,3-dihydroxy-4-(hydroxymethyl)cyclopentyl]amino]pyrimidin-5-yl]ethenyl]benzonitrile is sourced from PubChem (CID 46175405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).