4-[[4-[3-cyano-4-(oxan-4-yloxy)phenyl]pyrimidin-2-yl]amino]-N-[2-(dimethylamino)ethyl]-2-methoxy-N-methylbenzamide

C29H34N6O4 — CID 67114635

IUPAC4-[[4-[3-cyano-4-(oxan-4-yloxy)phenyl]pyrimidin-2-yl]amino]-N-[2-(dimethylamino)ethyl]-2-methoxy-N-methylbenzamide
SMILESCOc1cc(Nc2nccc(-c3ccc(OC4CCOCC4)c(C#N)c3)n2)ccc1C(=O)N(C)CCN(C)C
InChIInChI=1S/C29H34N6O4/c1-34(2)13-14-35(3)28(36)24-7-6-22(18-27(24)37-4)32-29-31-12-9-25(33-29)20-5-8-26(21(17-20)19-30)39-23-10-15-38-16-11-23/h5-9,12,17-18,23H,10-11,13-16H2,1-4H3,(H,31,32,33)
InChIKeyXAXIBPFXBWPLTP-UHFFFAOYSA-N
MW530.63 g/mol
LogP3.96
Rot. Bonds10

About 4-[[4-[3-cyano-4-(oxan-4-yloxy)phenyl]pyrimidin-2-yl]amino]-N-[2-(dimethylamino)ethyl]-2-methoxy-N-methylbenzamide

4-[[4-[3-cyano-4-(oxan-4-yloxy)phenyl]pyrimidin-2-yl]amino]-N-[2-(dimethylamino)ethyl]-2-methoxy-N-methylbenzamide (PubChem CID 67114635) has the molecular formula C29H34N6O4 and a molecular weight of 530.63 g/mol. Its IUPAC name is 4-[[4-[3-cyano-4-(oxan-4-yloxy)phenyl]pyrimidin-2-yl]amino]-N-[2-(dimethylamino)ethyl]-2-methoxy-N-methylbenzamide.

Molecular Properties

Compound Name4-[[4-[3-cyano-4-(oxan-4-yloxy)phenyl]pyrimidin-2-yl]amino]-N-[2-(dimethylamino)ethyl]-2-methoxy-N-methylbenzamide
PubChem CID67114635
Molecular FormulaC29H34N6O4
Molecular Weight530.63 g/mol
Exact Mass530.26
IUPAC Name4-[[4-[3-cyano-4-(oxan-4-yloxy)phenyl]pyrimidin-2-yl]amino]-N-[2-(dimethylamino)ethyl]-2-methoxy-N-methylbenzamide
SMILESCOc1cc(Nc2nccc(-c3ccc(OC4CCOCC4)c(C#N)c3)n2)ccc1C(=O)N(C)CCN(C)C
InChIInChI=1S/C29H34N6O4/c1-34(2)13-14-35(3)28(36)24-7-6-22(18-27(24)37-4)32-29-31-12-9-25(33-29)20-5-8-26(21(17-20)19-30)39-23-10-15-38-16-11-23/h5-9,12,17-18,23H,10-11,13-16H2,1-4H3,(H,31,32,33)
InChIKeyXAXIBPFXBWPLTP-UHFFFAOYSA-N
XLogP3.96
TPSA112.84 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.63
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-[3-cyano-4-(oxan-4-yloxy)phenyl]pyrimidin-2-yl]amino]-N-[2-(dimethylamino)ethyl]-2-methoxy-N-methylbenzamide?
The IUPAC name of 4-[[4-[3-cyano-4-(oxan-4-yloxy)phenyl]pyrimidin-2-yl]amino]-N-[2-(dimethylamino)ethyl]-2-methoxy-N-methylbenzamide (CID 67114635) is 4-[[4-[3-cyano-4-(oxan-4-yloxy)phenyl]pyrimidin-2-yl]amino]-N-[2-(dimethylamino)ethyl]-2-methoxy-N-methylbenzamide.
What is the SMILES notation for 4-[[4-[3-cyano-4-(oxan-4-yloxy)phenyl]pyrimidin-2-yl]amino]-N-[2-(dimethylamino)ethyl]-2-methoxy-N-methylbenzamide?
The canonical SMILES for 4-[[4-[3-cyano-4-(oxan-4-yloxy)phenyl]pyrimidin-2-yl]amino]-N-[2-(dimethylamino)ethyl]-2-methoxy-N-methylbenzamide is COc1cc(Nc2nccc(-c3ccc(OC4CCOCC4)c(C#N)c3)n2)ccc1C(=O)N(C)CCN(C)C.
What is the InChIKey of 4-[[4-[3-cyano-4-(oxan-4-yloxy)phenyl]pyrimidin-2-yl]amino]-N-[2-(dimethylamino)ethyl]-2-methoxy-N-methylbenzamide?
The InChIKey is XAXIBPFXBWPLTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34N6O4/c1-34(2)13-14-35(3)28(36)24-7-6-22(18-27(24)37-4)32-29-31-12-9-25(33-29)20-5-8-26(21(17-20)19-30)39-23-10-15-38-16-11-23/h5-9,12,17-18,23H,10-11,13-16H2,1-4H3,(H,31,32,33).
What are the key properties of 4-[[4-[3-cyano-4-(oxan-4-yloxy)phenyl]pyrimidin-2-yl]amino]-N-[2-(dimethylamino)ethyl]-2-methoxy-N-methylbenzamide?
4-[[4-[3-cyano-4-(oxan-4-yloxy)phenyl]pyrimidin-2-yl]amino]-N-[2-(dimethylamino)ethyl]-2-methoxy-N-methylbenzamide has a molecular weight of 530.63 g/mol, XLogP of 3.96, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[3-cyano-4-(oxan-4-yloxy)phenyl]pyrimidin-2-yl]amino]-N-[2-(dimethylamino)ethyl]-2-methoxy-N-methylbenzamide is sourced from PubChem (CID 67114635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).