2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-4-[[(1E,3Z)-1-(ethylamino)penta-1,3-dien-2-yl]amino]-7H-pyrrolo[3,4-d]pyrimidin-5-one

C28H29F2N5O3 — CID 144913168

IUPAC2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-4-[[(1E,3Z)-1-(ethylamino)penta-1,3-dien-2-yl]amino]-7H-pyrrolo[3,4-d]pyrimidin-5-one
SMILESC/C=C\C(=C/NCC)Nc1nc(-c2c(F)cccc2F)nc2c1C(=O)N(Cc1ccc(OC)cc1OC)C2
InChIInChI=1S/C28H29F2N5O3/c1-5-8-18(14-31-6-2)32-27-25-22(33-26(34-27)24-20(29)9-7-10-21(24)30)16-35(28(25)36)15-17-11-12-19(37-3)13-23(17)38-4/h5,7-14,31H,6,15-16H2,1-4H3,(H,32,33,34)/b8-5-,18-14+
InChIKeyWHDUCZIFUAUOAH-PYMLHBSYSA-N
MW521.57 g/mol
LogP5.03
Rot. Bonds10

About 2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-4-[[(1E,3Z)-1-(ethylamino)penta-1,3-dien-2-yl]amino]-7H-pyrrolo[3,4-d]pyrimidin-5-one

2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-4-[[(1E,3Z)-1-(ethylamino)penta-1,3-dien-2-yl]amino]-7H-pyrrolo[3,4-d]pyrimidin-5-one (PubChem CID 144913168) has the molecular formula C28H29F2N5O3 and a molecular weight of 521.57 g/mol. Its IUPAC name is 2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-4-[[(1E,3Z)-1-(ethylamino)penta-1,3-dien-2-yl]amino]-7H-pyrrolo[3,4-d]pyrimidin-5-one.

Molecular Properties

Compound Name2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-4-[[(1E,3Z)-1-(ethylamino)penta-1,3-dien-2-yl]amino]-7H-pyrrolo[3,4-d]pyrimidin-5-one
PubChem CID144913168
Molecular FormulaC28H29F2N5O3
Molecular Weight521.57 g/mol
Exact Mass521.22
IUPAC Name2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-4-[[(1E,3Z)-1-(ethylamino)penta-1,3-dien-2-yl]amino]-7H-pyrrolo[3,4-d]pyrimidin-5-one
SMILESC/C=C\C(=C/NCC)Nc1nc(-c2c(F)cccc2F)nc2c1C(=O)N(Cc1ccc(OC)cc1OC)C2
InChIInChI=1S/C28H29F2N5O3/c1-5-8-18(14-31-6-2)32-27-25-22(33-26(34-27)24-20(29)9-7-10-21(24)30)16-35(28(25)36)15-17-11-12-19(37-3)13-23(17)38-4/h5,7-14,31H,6,15-16H2,1-4H3,(H,32,33,34)/b8-5-,18-14+
InChIKeyWHDUCZIFUAUOAH-PYMLHBSYSA-N
XLogP5.03
TPSA88.61 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.57
LogP ≤ 55.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

Imidazo[1,2-c]pyrimidine-8-carboxamide, 10m
CID 25138162
Imidazo[1,2-c]pyrimidine-8-carboxamide, 10n
CID 25138163
2-(4-acetylpiperazin-1-yl)-6-propan-2-yl-4-[[(1R)-1-[4-(trifluoromethoxy)phenyl]ethyl]amino]-5H-pyrrolo[3,4-d]pyrimidin-7-one
CID 25118337
2-(4-acetylpiperazin-1-yl)-6-propan-2-yl-4-[[4-(trifluoromethoxy)phenyl]methylamino]-5H-pyrrolo[3,4-d]pyrimidin-7-one
CID 57431775
2-(4-acetylpiperazin-1-yl)-4-[[2-methoxy-4-(trifluoromethoxy)phenyl]methylamino]-6-propan-2-yl-5H-pyrrolo[3,4-d]pyrimidin-7-one
CID 57431849
2-(2,6-Difluorophenyl)-4-(4-methoxyanilino)-6,7-dihydropyrrolo[3,4-d]pyrimidin-5-one
CID 118348149
N-[(2,4-dimethoxyphenyl)methyl]-2-(3,5-dimethyl-1,2-oxazol-4-yl)pyrimidin-4-amine
CID 3232843
2-(2,4-dimethoxyphenyl)-9-(2-methoxyphenyl)-8-oxo-8,9-dihydro-7H-purine-6-carboxamide
CID 5310465
N-[2-(2,4-dimethoxyphenyl)ethyl]-3-methyl-[1,2]oxazolo[5,4-d]pyrimidin-4-amine
CID 16023585
Ethyl 2-[6-carbamoyl-2-(2,4-dimethoxyphenyl)-8-oxo-9-[(oxolan-2-YL)methyl]-8,9-dihydro-7H-purin-7-YL]acetate
CID 16029331
3-[2-(2,4-Dimethoxyphenyl)-5,7-dimethylpyrazolo[1,5-A]pyrimidin-6-YL]-N-[(4-fluorophenyl)methyl]propanamide
CID 16188033
2-(2,6-Difluorophenyl)-4-[4-(trifluoromethoxy)anilino]-6,7-dihydropyrrolo[3,4-d]pyrimidin-5-one
CID 118341323

Frequently Asked Questions

What is the IUPAC name of 2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-4-[[(1E,3Z)-1-(ethylamino)penta-1,3-dien-2-yl]amino]-7H-pyrrolo[3,4-d]pyrimidin-5-one?
The IUPAC name of 2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-4-[[(1E,3Z)-1-(ethylamino)penta-1,3-dien-2-yl]amino]-7H-pyrrolo[3,4-d]pyrimidin-5-one (CID 144913168) is 2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-4-[[(1E,3Z)-1-(ethylamino)penta-1,3-dien-2-yl]amino]-7H-pyrrolo[3,4-d]pyrimidin-5-one.
What is the SMILES notation for 2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-4-[[(1E,3Z)-1-(ethylamino)penta-1,3-dien-2-yl]amino]-7H-pyrrolo[3,4-d]pyrimidin-5-one?
The canonical SMILES for 2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-4-[[(1E,3Z)-1-(ethylamino)penta-1,3-dien-2-yl]amino]-7H-pyrrolo[3,4-d]pyrimidin-5-one is C/C=C\C(=C/NCC)Nc1nc(-c2c(F)cccc2F)nc2c1C(=O)N(Cc1ccc(OC)cc1OC)C2.
What is the InChIKey of 2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-4-[[(1E,3Z)-1-(ethylamino)penta-1,3-dien-2-yl]amino]-7H-pyrrolo[3,4-d]pyrimidin-5-one?
The InChIKey is WHDUCZIFUAUOAH-PYMLHBSYSA-N. The full InChI is InChI=1S/C28H29F2N5O3/c1-5-8-18(14-31-6-2)32-27-25-22(33-26(34-27)24-20(29)9-7-10-21(24)30)16-35(28(25)36)15-17-11-12-19(37-3)13-23(17)38-4/h5,7-14,31H,6,15-16H2,1-4H3,(H,32,33,34)/b8-5-,18-14+.
What are the key properties of 2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-4-[[(1E,3Z)-1-(ethylamino)penta-1,3-dien-2-yl]amino]-7H-pyrrolo[3,4-d]pyrimidin-5-one?
2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-4-[[(1E,3Z)-1-(ethylamino)penta-1,3-dien-2-yl]amino]-7H-pyrrolo[3,4-d]pyrimidin-5-one has a molecular weight of 521.57 g/mol, XLogP of 5.03, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-4-[[(1E,3Z)-1-(ethylamino)penta-1,3-dien-2-yl]amino]-7H-pyrrolo[3,4-d]pyrimidin-5-one is sourced from PubChem (CID 144913168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).