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

C27H28N6O3 — CID 122584049

IUPAC4-[5-[[(3R)-1-(2-hydroxyethyl)piperidin-3-yl]methoxy]-8-(6-methoxy-3-pyridinyl)imidazo[1,2-c]pyrimidin-7-yl]benzonitrile
SMILESCOc1ccc(-c2c(-c3ccc(C#N)cc3)nc(OC[C@@H]3CCCN(CCO)C3)n3ccnc23)cn1
InChIInChI=1S/C27H28N6O3/c1-35-23-9-8-22(16-30-23)24-25(21-6-4-19(15-28)5-7-21)31-27(33-12-10-29-26(24)33)36-18-20-3-2-11-32(17-20)13-14-34/h4-10,12,16,20,34H,2-3,11,13-14,17-18H2,1H3/t20-/m1/s1
InChIKeyBRNWCFCOFKFPBP-HXUWFJFHSA-N
MW484.56 g/mol
LogP3.42
Rot. Bonds8

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

4-[5-[[(3R)-1-(2-hydroxyethyl)piperidin-3-yl]methoxy]-8-(6-methoxy-3-pyridinyl)imidazo[1,2-c]pyrimidin-7-yl]benzonitrile (PubChem CID 122584049) has the molecular formula C27H28N6O3 and a molecular weight of 484.56 g/mol. Its IUPAC name is 4-[5-[[(3R)-1-(2-hydroxyethyl)piperidin-3-yl]methoxy]-8-(6-methoxy-3-pyridinyl)imidazo[1,2-c]pyrimidin-7-yl]benzonitrile.

Molecular Properties

Compound Name4-[5-[[(3R)-1-(2-hydroxyethyl)piperidin-3-yl]methoxy]-8-(6-methoxy-3-pyridinyl)imidazo[1,2-c]pyrimidin-7-yl]benzonitrile
PubChem CID122584049
Molecular FormulaC27H28N6O3
Molecular Weight484.56 g/mol
Exact Mass484.22
IUPAC Name4-[5-[[(3R)-1-(2-hydroxyethyl)piperidin-3-yl]methoxy]-8-(6-methoxy-3-pyridinyl)imidazo[1,2-c]pyrimidin-7-yl]benzonitrile
SMILESCOc1ccc(-c2c(-c3ccc(C#N)cc3)nc(OC[C@@H]3CCCN(CCO)C3)n3ccnc23)cn1
InChIInChI=1S/C27H28N6O3/c1-35-23-9-8-22(16-30-23)24-25(21-6-4-19(15-28)5-7-21)31-27(33-12-10-29-26(24)33)36-18-20-3-2-11-32(17-20)13-14-34/h4-10,12,16,20,34H,2-3,11,13-14,17-18H2,1H3/t20-/m1/s1
InChIKeyBRNWCFCOFKFPBP-HXUWFJFHSA-N
XLogP3.42
TPSA108.80 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.56
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 4-[5-[[(3R)-1-(2-hydroxyethyl)piperidin-3-yl]methoxy]-8-(6-methoxy-3-pyridinyl)imidazo[1,2-c]pyrimidin-7-yl]benzonitrile?
The IUPAC name of 4-[5-[[(3R)-1-(2-hydroxyethyl)piperidin-3-yl]methoxy]-8-(6-methoxy-3-pyridinyl)imidazo[1,2-c]pyrimidin-7-yl]benzonitrile (CID 122584049) is 4-[5-[[(3R)-1-(2-hydroxyethyl)piperidin-3-yl]methoxy]-8-(6-methoxy-3-pyridinyl)imidazo[1,2-c]pyrimidin-7-yl]benzonitrile.
What is the SMILES notation for 4-[5-[[(3R)-1-(2-hydroxyethyl)piperidin-3-yl]methoxy]-8-(6-methoxy-3-pyridinyl)imidazo[1,2-c]pyrimidin-7-yl]benzonitrile?
The canonical SMILES for 4-[5-[[(3R)-1-(2-hydroxyethyl)piperidin-3-yl]methoxy]-8-(6-methoxy-3-pyridinyl)imidazo[1,2-c]pyrimidin-7-yl]benzonitrile is COc1ccc(-c2c(-c3ccc(C#N)cc3)nc(OC[C@@H]3CCCN(CCO)C3)n3ccnc23)cn1.
What is the InChIKey of 4-[5-[[(3R)-1-(2-hydroxyethyl)piperidin-3-yl]methoxy]-8-(6-methoxy-3-pyridinyl)imidazo[1,2-c]pyrimidin-7-yl]benzonitrile?
The InChIKey is BRNWCFCOFKFPBP-HXUWFJFHSA-N. The full InChI is InChI=1S/C27H28N6O3/c1-35-23-9-8-22(16-30-23)24-25(21-6-4-19(15-28)5-7-21)31-27(33-12-10-29-26(24)33)36-18-20-3-2-11-32(17-20)13-14-34/h4-10,12,16,20,34H,2-3,11,13-14,17-18H2,1H3/t20-/m1/s1.
What are the key properties of 4-[5-[[(3R)-1-(2-hydroxyethyl)piperidin-3-yl]methoxy]-8-(6-methoxy-3-pyridinyl)imidazo[1,2-c]pyrimidin-7-yl]benzonitrile?
4-[5-[[(3R)-1-(2-hydroxyethyl)piperidin-3-yl]methoxy]-8-(6-methoxy-3-pyridinyl)imidazo[1,2-c]pyrimidin-7-yl]benzonitrile has a molecular weight of 484.56 g/mol, XLogP of 3.42, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[[(3R)-1-(2-hydroxyethyl)piperidin-3-yl]methoxy]-8-(6-methoxy-3-pyridinyl)imidazo[1,2-c]pyrimidin-7-yl]benzonitrile is sourced from PubChem (CID 122584049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).