1-[3-[[5-[2-(diethylamino)ethyl-methylamino]-3-pyridinyl]amino]-5,5-dimethylchromeno[3,4-d]pyrimidin-8-yl]pyrrolidin-2-one

C29H37N7O2 — CID 155386605

IUPAC1-[3-[[5-[2-(diethylamino)ethyl-methylamino]-3-pyridinyl]amino]-5,5-dimethylchromeno[3,4-d]pyrimidin-8-yl]pyrrolidin-2-one
SMILESCCN(CC)CCN(C)c1cncc(Nc2ncc3c(n2)C(C)(C)Oc2cc(N4CCCC4=O)ccc2-3)c1
InChIInChI=1S/C29H37N7O2/c1-6-35(7-2)14-13-34(5)22-15-20(17-30-18-22)32-28-31-19-24-23-11-10-21(36-12-8-9-26(36)37)16-25(23)38-29(3,4)27(24)33-28/h10-11,15-19H,6-9,12-14H2,1-5H3,(H,31,32,33)
InChIKeyFSIJMWYWNHBYMO-UHFFFAOYSA-N
MW515.66 g/mol
LogP4.81
Rot. Bonds9

About 1-[3-[[5-[2-(diethylamino)ethyl-methylamino]-3-pyridinyl]amino]-5,5-dimethylchromeno[3,4-d]pyrimidin-8-yl]pyrrolidin-2-one

1-[3-[[5-[2-(diethylamino)ethyl-methylamino]-3-pyridinyl]amino]-5,5-dimethylchromeno[3,4-d]pyrimidin-8-yl]pyrrolidin-2-one (PubChem CID 155386605) has the molecular formula C29H37N7O2 and a molecular weight of 515.66 g/mol. Its IUPAC name is 1-[3-[[5-[2-(diethylamino)ethyl-methylamino]-3-pyridinyl]amino]-5,5-dimethylchromeno[3,4-d]pyrimidin-8-yl]pyrrolidin-2-one.

Molecular Properties

Compound Name1-[3-[[5-[2-(diethylamino)ethyl-methylamino]-3-pyridinyl]amino]-5,5-dimethylchromeno[3,4-d]pyrimidin-8-yl]pyrrolidin-2-one
PubChem CID155386605
Molecular FormulaC29H37N7O2
Molecular Weight515.66 g/mol
Exact Mass515.30
IUPAC Name1-[3-[[5-[2-(diethylamino)ethyl-methylamino]-3-pyridinyl]amino]-5,5-dimethylchromeno[3,4-d]pyrimidin-8-yl]pyrrolidin-2-one
SMILESCCN(CC)CCN(C)c1cncc(Nc2ncc3c(n2)C(C)(C)Oc2cc(N4CCCC4=O)ccc2-3)c1
InChIInChI=1S/C29H37N7O2/c1-6-35(7-2)14-13-34(5)22-15-20(17-30-18-22)32-28-31-19-24-23-11-10-21(36-12-8-9-26(36)37)16-25(23)38-29(3,4)27(24)33-28/h10-11,15-19H,6-9,12-14H2,1-5H3,(H,31,32,33)
InChIKeyFSIJMWYWNHBYMO-UHFFFAOYSA-N
XLogP4.81
TPSA86.72 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.66
LogP ≤ 54.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-N-[5-[[5,5-dimethyl-8-(2-oxopyrrolidin-1-yl)chromeno[4,3-c]pyridin-3-yl]amino]-3-pyridinyl]benzamide
CID 142612157
1-[(5S)-3-[(5-amino-3-pyridinyl)amino]-5-methyl-5H-chromeno[4,3-c]pyridin-8-yl]pyrrolidin-2-one
CID 155225587
1-[5-[[5-chloro-4-(2,4-difluorophenyl)pyrimidin-2-yl]amino]-3-pyridinyl]pyrrolidin-2-one;ethane
CID 171626942
1-[4-[2-[[5-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-3-pyridinyl]amino]-4-methoxypyrimidin-5-yl]phenyl]pyrrolidin-2-one
CID 155387263
(E)-4-(dimethylamino)-N-[3-[3-[[5-[[5,5-dimethyl-8-(2-oxopyrrolidin-1-yl)chromeno[4,3-c]pyridin-3-yl]amino]-3-pyridinyl]amino]-3-oxopropyl]phenyl]but-2-enamide
CID 142612081
1-[5-[[9-fluoro-5,5-dimethyl-8-(2-oxopyrrolidin-1-yl)chromeno[4,3-c]pyridin-3-yl]amino]-3-pyridinyl]imidazolidin-2-one
CID 142612237
1-[5-[[5-chloro-4-[3-(trifluoromethyl)piperidin-1-yl]pyrimidin-2-yl]amino]-3-pyridinyl]pyrrolidin-2-one
CID 171626848
1-[5-[[5-chloro-4-(1-pentan-3-ylpyrazol-4-yl)pyrimidin-2-yl]amino]-3-pyridinyl]pyrrolidin-2-one
CID 171626914
1-[5-[[5-chloro-4-(3-chlorophenyl)pyrimidin-2-yl]amino]-3-pyridinyl]pyrrolidin-2-one
CID 171627031
1-[(3-aminophenyl)methyl]-3-[5-[[5-methyl-8-(2-oxopyrrolidin-1-yl)-5H-chromeno[4,3-c]pyridin-3-yl]amino]-3-pyridinyl]imidazolidin-2-one
CID 142612116
1-[5-[[5-chloro-4-(4-methyl-3-phenylphenyl)pyrimidin-2-yl]amino]-3-pyridinyl]pyrrolidin-2-one
CID 171627154
tert-butyl 4-[5-chloro-2-[[5-(2-oxopyrrolidin-1-yl)-3-pyridinyl]amino]pyrimidin-4-yl]-3,6-dihydro-2H-pyridine-1-carboxylate
CID 171627474

Frequently Asked Questions

What is the IUPAC name of 1-[3-[[5-[2-(diethylamino)ethyl-methylamino]-3-pyridinyl]amino]-5,5-dimethylchromeno[3,4-d]pyrimidin-8-yl]pyrrolidin-2-one?
The IUPAC name of 1-[3-[[5-[2-(diethylamino)ethyl-methylamino]-3-pyridinyl]amino]-5,5-dimethylchromeno[3,4-d]pyrimidin-8-yl]pyrrolidin-2-one (CID 155386605) is 1-[3-[[5-[2-(diethylamino)ethyl-methylamino]-3-pyridinyl]amino]-5,5-dimethylchromeno[3,4-d]pyrimidin-8-yl]pyrrolidin-2-one.
What is the SMILES notation for 1-[3-[[5-[2-(diethylamino)ethyl-methylamino]-3-pyridinyl]amino]-5,5-dimethylchromeno[3,4-d]pyrimidin-8-yl]pyrrolidin-2-one?
The canonical SMILES for 1-[3-[[5-[2-(diethylamino)ethyl-methylamino]-3-pyridinyl]amino]-5,5-dimethylchromeno[3,4-d]pyrimidin-8-yl]pyrrolidin-2-one is CCN(CC)CCN(C)c1cncc(Nc2ncc3c(n2)C(C)(C)Oc2cc(N4CCCC4=O)ccc2-3)c1.
What is the InChIKey of 1-[3-[[5-[2-(diethylamino)ethyl-methylamino]-3-pyridinyl]amino]-5,5-dimethylchromeno[3,4-d]pyrimidin-8-yl]pyrrolidin-2-one?
The InChIKey is FSIJMWYWNHBYMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H37N7O2/c1-6-35(7-2)14-13-34(5)22-15-20(17-30-18-22)32-28-31-19-24-23-11-10-21(36-12-8-9-26(36)37)16-25(23)38-29(3,4)27(24)33-28/h10-11,15-19H,6-9,12-14H2,1-5H3,(H,31,32,33).
What are the key properties of 1-[3-[[5-[2-(diethylamino)ethyl-methylamino]-3-pyridinyl]amino]-5,5-dimethylchromeno[3,4-d]pyrimidin-8-yl]pyrrolidin-2-one?
1-[3-[[5-[2-(diethylamino)ethyl-methylamino]-3-pyridinyl]amino]-5,5-dimethylchromeno[3,4-d]pyrimidin-8-yl]pyrrolidin-2-one has a molecular weight of 515.66 g/mol, XLogP of 4.81, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[[5-[2-(diethylamino)ethyl-methylamino]-3-pyridinyl]amino]-5,5-dimethylchromeno[3,4-d]pyrimidin-8-yl]pyrrolidin-2-one is sourced from PubChem (CID 155386605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).