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

C29H33N5O2 — CID 155173016

IUPAC4-[8-[1-(1-hydroxyethyl)-4-methylcyclohexa-2,4-dien-1-yl]-5-[[(3R)-1-methylpiperidin-3-yl]methoxy]imidazo[1,2-c]pyrimidin-7-yl]benzonitrile
SMILESCC1=CCC(c2c(-c3ccc(C#N)cc3)nc(OC[C@@H]3CCCN(C)C3)n3ccnc23)(C(C)O)C=C1
InChIInChI=1S/C29H33N5O2/c1-20-10-12-29(13-11-20,21(2)35)25-26(24-8-6-22(17-30)7-9-24)32-28(34-16-14-31-27(25)34)36-19-23-5-4-15-33(3)18-23/h6-12,14,16,21,23,35H,4-5,13,15,18-19H2,1-3H3/t21?,23-,29?/m1/s1
InChIKeyGZAYPTLVXJRMIT-NNKPJJGZSA-N
MW483.62 g/mol
LogP4.51
Rot. Bonds6

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

4-[8-[1-(1-hydroxyethyl)-4-methylcyclohexa-2,4-dien-1-yl]-5-[[(3R)-1-methylpiperidin-3-yl]methoxy]imidazo[1,2-c]pyrimidin-7-yl]benzonitrile (PubChem CID 155173016) has the molecular formula C29H33N5O2 and a molecular weight of 483.62 g/mol. Its IUPAC name is 4-[8-[1-(1-hydroxyethyl)-4-methylcyclohexa-2,4-dien-1-yl]-5-[[(3R)-1-methylpiperidin-3-yl]methoxy]imidazo[1,2-c]pyrimidin-7-yl]benzonitrile.

Molecular Properties

Compound Name4-[8-[1-(1-hydroxyethyl)-4-methylcyclohexa-2,4-dien-1-yl]-5-[[(3R)-1-methylpiperidin-3-yl]methoxy]imidazo[1,2-c]pyrimidin-7-yl]benzonitrile
PubChem CID155173016
Molecular FormulaC29H33N5O2
Molecular Weight483.62 g/mol
Exact Mass483.26
IUPAC Name4-[8-[1-(1-hydroxyethyl)-4-methylcyclohexa-2,4-dien-1-yl]-5-[[(3R)-1-methylpiperidin-3-yl]methoxy]imidazo[1,2-c]pyrimidin-7-yl]benzonitrile
SMILESCC1=CCC(c2c(-c3ccc(C#N)cc3)nc(OC[C@@H]3CCCN(C)C3)n3ccnc23)(C(C)O)C=C1
InChIInChI=1S/C29H33N5O2/c1-20-10-12-29(13-11-20,21(2)35)25-26(24-8-6-22(17-30)7-9-24)32-28(34-16-14-31-27(25)34)36-19-23-5-4-15-33(3)18-23/h6-12,14,16,21,23,35H,4-5,13,15,18-19H2,1-3H3/t21?,23-,29?/m1/s1
InChIKeyGZAYPTLVXJRMIT-NNKPJJGZSA-N
XLogP4.51
TPSA86.68 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.62
LogP ≤ 54.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 4-[8-[1-(1-hydroxyethyl)-4-methylcyclohexa-2,4-dien-1-yl]-5-[[(3R)-1-methylpiperidin-3-yl]methoxy]imidazo[1,2-c]pyrimidin-7-yl]benzonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[8-[1-(1-hydroxyethyl)-4-methylcyclohexa-2,4-dien-1-yl]-5-[[(3R)-1-methylpiperidin-3-yl]methoxy]imidazo[1,2-c]pyrimidin-7-yl]benzonitrile?
The IUPAC name of 4-[8-[1-(1-hydroxyethyl)-4-methylcyclohexa-2,4-dien-1-yl]-5-[[(3R)-1-methylpiperidin-3-yl]methoxy]imidazo[1,2-c]pyrimidin-7-yl]benzonitrile (CID 155173016) is 4-[8-[1-(1-hydroxyethyl)-4-methylcyclohexa-2,4-dien-1-yl]-5-[[(3R)-1-methylpiperidin-3-yl]methoxy]imidazo[1,2-c]pyrimidin-7-yl]benzonitrile.
What is the SMILES notation for 4-[8-[1-(1-hydroxyethyl)-4-methylcyclohexa-2,4-dien-1-yl]-5-[[(3R)-1-methylpiperidin-3-yl]methoxy]imidazo[1,2-c]pyrimidin-7-yl]benzonitrile?
The canonical SMILES for 4-[8-[1-(1-hydroxyethyl)-4-methylcyclohexa-2,4-dien-1-yl]-5-[[(3R)-1-methylpiperidin-3-yl]methoxy]imidazo[1,2-c]pyrimidin-7-yl]benzonitrile is CC1=CCC(c2c(-c3ccc(C#N)cc3)nc(OC[C@@H]3CCCN(C)C3)n3ccnc23)(C(C)O)C=C1.
What is the InChIKey of 4-[8-[1-(1-hydroxyethyl)-4-methylcyclohexa-2,4-dien-1-yl]-5-[[(3R)-1-methylpiperidin-3-yl]methoxy]imidazo[1,2-c]pyrimidin-7-yl]benzonitrile?
The InChIKey is GZAYPTLVXJRMIT-NNKPJJGZSA-N. The full InChI is InChI=1S/C29H33N5O2/c1-20-10-12-29(13-11-20,21(2)35)25-26(24-8-6-22(17-30)7-9-24)32-28(34-16-14-31-27(25)34)36-19-23-5-4-15-33(3)18-23/h6-12,14,16,21,23,35H,4-5,13,15,18-19H2,1-3H3/t21?,23-,29?/m1/s1.
What are the key properties of 4-[8-[1-(1-hydroxyethyl)-4-methylcyclohexa-2,4-dien-1-yl]-5-[[(3R)-1-methylpiperidin-3-yl]methoxy]imidazo[1,2-c]pyrimidin-7-yl]benzonitrile?
4-[8-[1-(1-hydroxyethyl)-4-methylcyclohexa-2,4-dien-1-yl]-5-[[(3R)-1-methylpiperidin-3-yl]methoxy]imidazo[1,2-c]pyrimidin-7-yl]benzonitrile has a molecular weight of 483.62 g/mol, XLogP of 4.51, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[8-[1-(1-hydroxyethyl)-4-methylcyclohexa-2,4-dien-1-yl]-5-[[(3R)-1-methylpiperidin-3-yl]methoxy]imidazo[1,2-c]pyrimidin-7-yl]benzonitrile is sourced from PubChem (CID 155173016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).