4-[[2-(5-methoxy-3-pyridinyl)-5-morpholin-4-yl-3-pyridinyl]amino]-3-methyl-2-(4-methyl-2-pyridinyl)quinoline-8-carbonitrile

C64H58N14O4 — CID 87425878

IUPAC4-[[2-(5-methoxy-3-pyridinyl)-5-morpholin-4-yl-3-pyridinyl]amino]-3-methyl-2-(4-methyl-2-pyridinyl)quinoline-8-carbonitrile
SMILESCOc1cncc(-c2ncc(N3CCOCC3)cc2Nc2c(C)c(-c3cc(C)ccn3)nc3c(C#N)cccc23)c1.COc1cncc(-c2ncc(N3CCOCC3)cc2Nc2c(C)c(-c3cc(C)ccn3)nc3c(C#N)cccc23)c1
InChIInChI=1S/2C32H29N7O2/c2*1-20-7-8-35-27(13-20)30-21(2)29(26-6-4-5-22(16-33)31(26)38-30)37-28-15-24(39-9-11-41-12-10-39)18-36-32(28)23-14-25(40-3)19-34-17-23/h2*4-8,13-15,17-19H,9-12H2,1-3H3,(H,37,38)
InChIKeyBBPYYEWCSMFRFP-UHFFFAOYSA-N
MW1087.26 g/mol
LogP11.66
Rot. Bonds12

About 4-[[2-(5-methoxy-3-pyridinyl)-5-morpholin-4-yl-3-pyridinyl]amino]-3-methyl-2-(4-methyl-2-pyridinyl)quinoline-8-carbonitrile

4-[[2-(5-methoxy-3-pyridinyl)-5-morpholin-4-yl-3-pyridinyl]amino]-3-methyl-2-(4-methyl-2-pyridinyl)quinoline-8-carbonitrile (PubChem CID 87425878) has the molecular formula C64H58N14O4 and a molecular weight of 1087.26 g/mol. Its IUPAC name is 4-[[2-(5-methoxy-3-pyridinyl)-5-morpholin-4-yl-3-pyridinyl]amino]-3-methyl-2-(4-methyl-2-pyridinyl)quinoline-8-carbonitrile.

Molecular Properties

Compound Name4-[[2-(5-methoxy-3-pyridinyl)-5-morpholin-4-yl-3-pyridinyl]amino]-3-methyl-2-(4-methyl-2-pyridinyl)quinoline-8-carbonitrile
PubChem CID87425878
Molecular FormulaC64H58N14O4
Molecular Weight1087.26 g/mol
Exact Mass1086.48
IUPAC Name4-[[2-(5-methoxy-3-pyridinyl)-5-morpholin-4-yl-3-pyridinyl]amino]-3-methyl-2-(4-methyl-2-pyridinyl)quinoline-8-carbonitrile
SMILESCOc1cncc(-c2ncc(N3CCOCC3)cc2Nc2c(C)c(-c3cc(C)ccn3)nc3c(C#N)cccc23)c1.COc1cncc(-c2ncc(N3CCOCC3)cc2Nc2c(C)c(-c3cc(C)ccn3)nc3c(C#N)cccc23)c1
InChIInChI=1S/2C32H29N7O2/c2*1-20-7-8-35-27(13-20)30-21(2)29(26-6-4-5-22(16-33)31(26)38-30)37-28-15-24(39-9-11-41-12-10-39)18-36-32(28)23-14-25(40-3)19-34-17-23/h2*4-8,13-15,17-19H,9-12H2,1-3H3,(H,37,38)
InChIKeyBBPYYEWCSMFRFP-UHFFFAOYSA-N
XLogP11.66
TPSA218.16 Ų
H-Bond Donors2
H-Bond Acceptors18
Rotatable Bonds12
Heavy Atoms82
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001087.26
LogP ≤ 511.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1018

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Frequently Asked Questions

What is the IUPAC name of 4-[[2-(5-methoxy-3-pyridinyl)-5-morpholin-4-yl-3-pyridinyl]amino]-3-methyl-2-(4-methyl-2-pyridinyl)quinoline-8-carbonitrile?
The IUPAC name of 4-[[2-(5-methoxy-3-pyridinyl)-5-morpholin-4-yl-3-pyridinyl]amino]-3-methyl-2-(4-methyl-2-pyridinyl)quinoline-8-carbonitrile (CID 87425878) is 4-[[2-(5-methoxy-3-pyridinyl)-5-morpholin-4-yl-3-pyridinyl]amino]-3-methyl-2-(4-methyl-2-pyridinyl)quinoline-8-carbonitrile.
What is the SMILES notation for 4-[[2-(5-methoxy-3-pyridinyl)-5-morpholin-4-yl-3-pyridinyl]amino]-3-methyl-2-(4-methyl-2-pyridinyl)quinoline-8-carbonitrile?
The canonical SMILES for 4-[[2-(5-methoxy-3-pyridinyl)-5-morpholin-4-yl-3-pyridinyl]amino]-3-methyl-2-(4-methyl-2-pyridinyl)quinoline-8-carbonitrile is COc1cncc(-c2ncc(N3CCOCC3)cc2Nc2c(C)c(-c3cc(C)ccn3)nc3c(C#N)cccc23)c1.COc1cncc(-c2ncc(N3CCOCC3)cc2Nc2c(C)c(-c3cc(C)ccn3)nc3c(C#N)cccc23)c1.
What is the InChIKey of 4-[[2-(5-methoxy-3-pyridinyl)-5-morpholin-4-yl-3-pyridinyl]amino]-3-methyl-2-(4-methyl-2-pyridinyl)quinoline-8-carbonitrile?
The InChIKey is BBPYYEWCSMFRFP-UHFFFAOYSA-N. The full InChI is InChI=1S/2C32H29N7O2/c2*1-20-7-8-35-27(13-20)30-21(2)29(26-6-4-5-22(16-33)31(26)38-30)37-28-15-24(39-9-11-41-12-10-39)18-36-32(28)23-14-25(40-3)19-34-17-23/h2*4-8,13-15,17-19H,9-12H2,1-3H3,(H,37,38).
What are the key properties of 4-[[2-(5-methoxy-3-pyridinyl)-5-morpholin-4-yl-3-pyridinyl]amino]-3-methyl-2-(4-methyl-2-pyridinyl)quinoline-8-carbonitrile?
4-[[2-(5-methoxy-3-pyridinyl)-5-morpholin-4-yl-3-pyridinyl]amino]-3-methyl-2-(4-methyl-2-pyridinyl)quinoline-8-carbonitrile has a molecular weight of 1087.26 g/mol, XLogP of 11.66, 12 rotatable bonds, 2 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-(5-methoxy-3-pyridinyl)-5-morpholin-4-yl-3-pyridinyl]amino]-3-methyl-2-(4-methyl-2-pyridinyl)quinoline-8-carbonitrile is sourced from PubChem (CID 87425878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).