4-[8-[4-(methoxymethyl)phenyl]-5-[[(3R)-1-methylpiperidin-3-yl]methoxy]imidazo[1,2-c]pyrimidin-7-yl]benzonitrile

C28H29N5O2 — CID 122583993

IUPAC4-[8-[4-(methoxymethyl)phenyl]-5-[[(3R)-1-methylpiperidin-3-yl]methoxy]imidazo[1,2-c]pyrimidin-7-yl]benzonitrile
SMILESCOCc1ccc(-c2c(-c3ccc(C#N)cc3)nc(OC[C@@H]3CCCN(C)C3)n3ccnc23)cc1
InChIInChI=1S/C28H29N5O2/c1-32-14-3-4-22(17-32)19-35-28-31-26(24-11-5-20(16-29)6-12-24)25(27-30-13-15-33(27)28)23-9-7-21(8-10-23)18-34-2/h5-13,15,22H,3-4,14,17-19H2,1-2H3/t22-/m1/s1
InChIKeyNSKYFPINBSQPGC-JOCHJYFZSA-N
MW467.57 g/mol
LogP4.80
Rot. Bonds7

About 4-[8-[4-(methoxymethyl)phenyl]-5-[[(3R)-1-methylpiperidin-3-yl]methoxy]imidazo[1,2-c]pyrimidin-7-yl]benzonitrile

4-[8-[4-(methoxymethyl)phenyl]-5-[[(3R)-1-methylpiperidin-3-yl]methoxy]imidazo[1,2-c]pyrimidin-7-yl]benzonitrile (PubChem CID 122583993) has the molecular formula C28H29N5O2 and a molecular weight of 467.57 g/mol. Its IUPAC name is 4-[8-[4-(methoxymethyl)phenyl]-5-[[(3R)-1-methylpiperidin-3-yl]methoxy]imidazo[1,2-c]pyrimidin-7-yl]benzonitrile.

Molecular Properties

Compound Name4-[8-[4-(methoxymethyl)phenyl]-5-[[(3R)-1-methylpiperidin-3-yl]methoxy]imidazo[1,2-c]pyrimidin-7-yl]benzonitrile
PubChem CID122583993
Molecular FormulaC28H29N5O2
Molecular Weight467.57 g/mol
Exact Mass467.23
IUPAC Name4-[8-[4-(methoxymethyl)phenyl]-5-[[(3R)-1-methylpiperidin-3-yl]methoxy]imidazo[1,2-c]pyrimidin-7-yl]benzonitrile
SMILESCOCc1ccc(-c2c(-c3ccc(C#N)cc3)nc(OC[C@@H]3CCCN(C)C3)n3ccnc23)cc1
InChIInChI=1S/C28H29N5O2/c1-32-14-3-4-22(17-32)19-35-28-31-26(24-11-5-20(16-29)6-12-24)25(27-30-13-15-33(27)28)23-9-7-21(8-10-23)18-34-2/h5-13,15,22H,3-4,14,17-19H2,1-2H3/t22-/m1/s1
InChIKeyNSKYFPINBSQPGC-JOCHJYFZSA-N
XLogP4.80
TPSA75.68 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.57
LogP ≤ 54.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[8-[4-(methoxymethyl)phenyl]-5-[[(3R)-1-methylpiperidin-3-yl]methoxy]imidazo[1,2-c]pyrimidin-7-yl]benzonitrile?
The IUPAC name of 4-[8-[4-(methoxymethyl)phenyl]-5-[[(3R)-1-methylpiperidin-3-yl]methoxy]imidazo[1,2-c]pyrimidin-7-yl]benzonitrile (CID 122583993) is 4-[8-[4-(methoxymethyl)phenyl]-5-[[(3R)-1-methylpiperidin-3-yl]methoxy]imidazo[1,2-c]pyrimidin-7-yl]benzonitrile.
What is the SMILES notation for 4-[8-[4-(methoxymethyl)phenyl]-5-[[(3R)-1-methylpiperidin-3-yl]methoxy]imidazo[1,2-c]pyrimidin-7-yl]benzonitrile?
The canonical SMILES for 4-[8-[4-(methoxymethyl)phenyl]-5-[[(3R)-1-methylpiperidin-3-yl]methoxy]imidazo[1,2-c]pyrimidin-7-yl]benzonitrile is COCc1ccc(-c2c(-c3ccc(C#N)cc3)nc(OC[C@@H]3CCCN(C)C3)n3ccnc23)cc1.
What is the InChIKey of 4-[8-[4-(methoxymethyl)phenyl]-5-[[(3R)-1-methylpiperidin-3-yl]methoxy]imidazo[1,2-c]pyrimidin-7-yl]benzonitrile?
The InChIKey is NSKYFPINBSQPGC-JOCHJYFZSA-N. The full InChI is InChI=1S/C28H29N5O2/c1-32-14-3-4-22(17-32)19-35-28-31-26(24-11-5-20(16-29)6-12-24)25(27-30-13-15-33(27)28)23-9-7-21(8-10-23)18-34-2/h5-13,15,22H,3-4,14,17-19H2,1-2H3/t22-/m1/s1.
What are the key properties of 4-[8-[4-(methoxymethyl)phenyl]-5-[[(3R)-1-methylpiperidin-3-yl]methoxy]imidazo[1,2-c]pyrimidin-7-yl]benzonitrile?
4-[8-[4-(methoxymethyl)phenyl]-5-[[(3R)-1-methylpiperidin-3-yl]methoxy]imidazo[1,2-c]pyrimidin-7-yl]benzonitrile has a molecular weight of 467.57 g/mol, XLogP of 4.80, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[8-[4-(methoxymethyl)phenyl]-5-[[(3R)-1-methylpiperidin-3-yl]methoxy]imidazo[1,2-c]pyrimidin-7-yl]benzonitrile is sourced from PubChem (CID 122583993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).