4-[8-(5-chloro-6-methyl-3-pyridinyl)-5-[[(3R)-1-methylpiperidin-3-yl]methoxy]imidazo[1,2-c]pyrimidin-7-yl]benzonitrile

C26H25ClN6O — CID 122583994

IUPAC4-[8-(5-chloro-6-methyl-3-pyridinyl)-5-[[(3R)-1-methylpiperidin-3-yl]methoxy]imidazo[1,2-c]pyrimidin-7-yl]benzonitrile
SMILESCc1ncc(-c2c(-c3ccc(C#N)cc3)nc(OC[C@@H]3CCCN(C)C3)n3ccnc23)cc1Cl
InChIInChI=1S/C26H25ClN6O/c1-17-22(27)12-21(14-30-17)23-24(20-7-5-18(13-28)6-8-20)31-26(33-11-9-29-25(23)33)34-16-19-4-3-10-32(2)15-19/h5-9,11-12,14,19H,3-4,10,15-16H2,1-2H3/t19-/m1/s1
InChIKeyKHAZLMZDIXJTBI-LJQANCHMSA-N
MW472.98 g/mol
LogP5.01
Rot. Bonds5

About 4-[8-(5-chloro-6-methyl-3-pyridinyl)-5-[[(3R)-1-methylpiperidin-3-yl]methoxy]imidazo[1,2-c]pyrimidin-7-yl]benzonitrile

4-[8-(5-chloro-6-methyl-3-pyridinyl)-5-[[(3R)-1-methylpiperidin-3-yl]methoxy]imidazo[1,2-c]pyrimidin-7-yl]benzonitrile (PubChem CID 122583994) has the molecular formula C26H25ClN6O and a molecular weight of 472.98 g/mol. Its IUPAC name is 4-[8-(5-chloro-6-methyl-3-pyridinyl)-5-[[(3R)-1-methylpiperidin-3-yl]methoxy]imidazo[1,2-c]pyrimidin-7-yl]benzonitrile.

Molecular Properties

Compound Name4-[8-(5-chloro-6-methyl-3-pyridinyl)-5-[[(3R)-1-methylpiperidin-3-yl]methoxy]imidazo[1,2-c]pyrimidin-7-yl]benzonitrile
PubChem CID122583994
Molecular FormulaC26H25ClN6O
Molecular Weight472.98 g/mol
Exact Mass472.18
IUPAC Name4-[8-(5-chloro-6-methyl-3-pyridinyl)-5-[[(3R)-1-methylpiperidin-3-yl]methoxy]imidazo[1,2-c]pyrimidin-7-yl]benzonitrile
SMILESCc1ncc(-c2c(-c3ccc(C#N)cc3)nc(OC[C@@H]3CCCN(C)C3)n3ccnc23)cc1Cl
InChIInChI=1S/C26H25ClN6O/c1-17-22(27)12-21(14-30-17)23-24(20-7-5-18(13-28)6-8-20)31-26(33-11-9-29-25(23)33)34-16-19-4-3-10-32(2)15-19/h5-9,11-12,14,19H,3-4,10,15-16H2,1-2H3/t19-/m1/s1
InChIKeyKHAZLMZDIXJTBI-LJQANCHMSA-N
XLogP5.01
TPSA79.34 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.98
LogP ≤ 55.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[8-(5-chloro-6-methyl-3-pyridinyl)-5-[[(3R)-1-methylpiperidin-3-yl]methoxy]imidazo[1,2-c]pyrimidin-7-yl]benzonitrile?
The IUPAC name of 4-[8-(5-chloro-6-methyl-3-pyridinyl)-5-[[(3R)-1-methylpiperidin-3-yl]methoxy]imidazo[1,2-c]pyrimidin-7-yl]benzonitrile (CID 122583994) is 4-[8-(5-chloro-6-methyl-3-pyridinyl)-5-[[(3R)-1-methylpiperidin-3-yl]methoxy]imidazo[1,2-c]pyrimidin-7-yl]benzonitrile.
What is the SMILES notation for 4-[8-(5-chloro-6-methyl-3-pyridinyl)-5-[[(3R)-1-methylpiperidin-3-yl]methoxy]imidazo[1,2-c]pyrimidin-7-yl]benzonitrile?
The canonical SMILES for 4-[8-(5-chloro-6-methyl-3-pyridinyl)-5-[[(3R)-1-methylpiperidin-3-yl]methoxy]imidazo[1,2-c]pyrimidin-7-yl]benzonitrile is Cc1ncc(-c2c(-c3ccc(C#N)cc3)nc(OC[C@@H]3CCCN(C)C3)n3ccnc23)cc1Cl.
What is the InChIKey of 4-[8-(5-chloro-6-methyl-3-pyridinyl)-5-[[(3R)-1-methylpiperidin-3-yl]methoxy]imidazo[1,2-c]pyrimidin-7-yl]benzonitrile?
The InChIKey is KHAZLMZDIXJTBI-LJQANCHMSA-N. The full InChI is InChI=1S/C26H25ClN6O/c1-17-22(27)12-21(14-30-17)23-24(20-7-5-18(13-28)6-8-20)31-26(33-11-9-29-25(23)33)34-16-19-4-3-10-32(2)15-19/h5-9,11-12,14,19H,3-4,10,15-16H2,1-2H3/t19-/m1/s1.
What are the key properties of 4-[8-(5-chloro-6-methyl-3-pyridinyl)-5-[[(3R)-1-methylpiperidin-3-yl]methoxy]imidazo[1,2-c]pyrimidin-7-yl]benzonitrile?
4-[8-(5-chloro-6-methyl-3-pyridinyl)-5-[[(3R)-1-methylpiperidin-3-yl]methoxy]imidazo[1,2-c]pyrimidin-7-yl]benzonitrile has a molecular weight of 472.98 g/mol, XLogP of 5.01, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[8-(5-chloro-6-methyl-3-pyridinyl)-5-[[(3R)-1-methylpiperidin-3-yl]methoxy]imidazo[1,2-c]pyrimidin-7-yl]benzonitrile is sourced from PubChem (CID 122583994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).