4-[5-[4-(dimethylamino)piperidin-1-yl]-8-(4-methyl-3-oxo-1,4-benzoxazin-7-yl)imidazo[1,2-c]pyrimidin-7-yl]benzonitrile

C29H29N7O2 — CID 122584129

IUPAC4-[5-[4-(dimethylamino)piperidin-1-yl]-8-(4-methyl-3-oxo-1,4-benzoxazin-7-yl)imidazo[1,2-c]pyrimidin-7-yl]benzonitrile
SMILESCN1C(=O)COc2cc(-c3c(-c4ccc(C#N)cc4)nc(N4CCC(N(C)C)CC4)n4ccnc34)ccc21
InChIInChI=1S/C29H29N7O2/c1-33(2)22-10-13-35(14-11-22)29-32-27(20-6-4-19(17-30)5-7-20)26(28-31-12-15-36(28)29)21-8-9-23-24(16-21)38-18-25(37)34(23)3/h4-9,12,15-16,22H,10-11,13-14,18H2,1-3H3
InChIKeyJFNVUVMDDOJGEO-UHFFFAOYSA-N
MW507.60 g/mol
LogP3.82
Rot. Bonds4

About 4-[5-[4-(dimethylamino)piperidin-1-yl]-8-(4-methyl-3-oxo-1,4-benzoxazin-7-yl)imidazo[1,2-c]pyrimidin-7-yl]benzonitrile

4-[5-[4-(dimethylamino)piperidin-1-yl]-8-(4-methyl-3-oxo-1,4-benzoxazin-7-yl)imidazo[1,2-c]pyrimidin-7-yl]benzonitrile (PubChem CID 122584129) has the molecular formula C29H29N7O2 and a molecular weight of 507.60 g/mol. Its IUPAC name is 4-[5-[4-(dimethylamino)piperidin-1-yl]-8-(4-methyl-3-oxo-1,4-benzoxazin-7-yl)imidazo[1,2-c]pyrimidin-7-yl]benzonitrile.

Molecular Properties

Compound Name4-[5-[4-(dimethylamino)piperidin-1-yl]-8-(4-methyl-3-oxo-1,4-benzoxazin-7-yl)imidazo[1,2-c]pyrimidin-7-yl]benzonitrile
PubChem CID122584129
Molecular FormulaC29H29N7O2
Molecular Weight507.60 g/mol
Exact Mass507.24
IUPAC Name4-[5-[4-(dimethylamino)piperidin-1-yl]-8-(4-methyl-3-oxo-1,4-benzoxazin-7-yl)imidazo[1,2-c]pyrimidin-7-yl]benzonitrile
SMILESCN1C(=O)COc2cc(-c3c(-c4ccc(C#N)cc4)nc(N4CCC(N(C)C)CC4)n4ccnc34)ccc21
InChIInChI=1S/C29H29N7O2/c1-33(2)22-10-13-35(14-11-22)29-32-27(20-6-4-19(17-30)5-7-20)26(28-31-12-15-36(28)29)21-8-9-23-24(16-21)38-18-25(37)34(23)3/h4-9,12,15-16,22H,10-11,13-14,18H2,1-3H3
InChIKeyJFNVUVMDDOJGEO-UHFFFAOYSA-N
XLogP3.82
TPSA90.00 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.60
LogP ≤ 53.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-[5-[4-(dimethylamino)piperidin-1-yl]-8-(4-methyl-3-oxo-1,4-benzoxazin-7-yl)imidazo[1,2-c]pyrimidin-7-yl]benzonitrile?
The IUPAC name of 4-[5-[4-(dimethylamino)piperidin-1-yl]-8-(4-methyl-3-oxo-1,4-benzoxazin-7-yl)imidazo[1,2-c]pyrimidin-7-yl]benzonitrile (CID 122584129) is 4-[5-[4-(dimethylamino)piperidin-1-yl]-8-(4-methyl-3-oxo-1,4-benzoxazin-7-yl)imidazo[1,2-c]pyrimidin-7-yl]benzonitrile.
What is the SMILES notation for 4-[5-[4-(dimethylamino)piperidin-1-yl]-8-(4-methyl-3-oxo-1,4-benzoxazin-7-yl)imidazo[1,2-c]pyrimidin-7-yl]benzonitrile?
The canonical SMILES for 4-[5-[4-(dimethylamino)piperidin-1-yl]-8-(4-methyl-3-oxo-1,4-benzoxazin-7-yl)imidazo[1,2-c]pyrimidin-7-yl]benzonitrile is CN1C(=O)COc2cc(-c3c(-c4ccc(C#N)cc4)nc(N4CCC(N(C)C)CC4)n4ccnc34)ccc21.
What is the InChIKey of 4-[5-[4-(dimethylamino)piperidin-1-yl]-8-(4-methyl-3-oxo-1,4-benzoxazin-7-yl)imidazo[1,2-c]pyrimidin-7-yl]benzonitrile?
The InChIKey is JFNVUVMDDOJGEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29N7O2/c1-33(2)22-10-13-35(14-11-22)29-32-27(20-6-4-19(17-30)5-7-20)26(28-31-12-15-36(28)29)21-8-9-23-24(16-21)38-18-25(37)34(23)3/h4-9,12,15-16,22H,10-11,13-14,18H2,1-3H3.
What are the key properties of 4-[5-[4-(dimethylamino)piperidin-1-yl]-8-(4-methyl-3-oxo-1,4-benzoxazin-7-yl)imidazo[1,2-c]pyrimidin-7-yl]benzonitrile?
4-[5-[4-(dimethylamino)piperidin-1-yl]-8-(4-methyl-3-oxo-1,4-benzoxazin-7-yl)imidazo[1,2-c]pyrimidin-7-yl]benzonitrile has a molecular weight of 507.60 g/mol, XLogP of 3.82, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[4-(dimethylamino)piperidin-1-yl]-8-(4-methyl-3-oxo-1,4-benzoxazin-7-yl)imidazo[1,2-c]pyrimidin-7-yl]benzonitrile is sourced from PubChem (CID 122584129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).