1-[5,5-dimethyl-2-(oxan-4-ylamino)-7H-pyrrolo[3,4-d]pyrimidin-6-yl]butan-1-one;1-[(2-fluorophenyl)methyl]-5-methyl-3,4-dihydro-2H-pyridine

C30H42FN5O2 — CID 144592295

IUPAC1-[5,5-dimethyl-2-(oxan-4-ylamino)-7H-pyrrolo[3,4-d]pyrimidin-6-yl]butan-1-one;1-[(2-fluorophenyl)methyl]-5-methyl-3,4-dihydro-2H-pyridine
SMILESCC1=CN(Cc2ccccc2F)CCC1.CCCC(=O)N1Cc2nc(NC3CCOCC3)ncc2C1(C)C
InChIInChI=1S/C17H26N4O2.C13H16FN/c1-4-5-15(22)21-11-14-13(17(21,2)3)10-18-16(20-14)19-12-6-8-23-9-7-12;1-11-5-4-8-15(9-11)10-12-6-2-3-7-13(12)14/h10,12H,4-9,11H2,1-3H3,(H,18,19,20);2-3,6-7,9H,4-5,8,10H2,1H3
InChIKeyZWSGWBILUGAMKU-UHFFFAOYSA-N
MW523.70 g/mol
LogP5.77
Rot. Bonds6

About 1-[5,5-dimethyl-2-(oxan-4-ylamino)-7H-pyrrolo[3,4-d]pyrimidin-6-yl]butan-1-one;1-[(2-fluorophenyl)methyl]-5-methyl-3,4-dihydro-2H-pyridine

1-[5,5-dimethyl-2-(oxan-4-ylamino)-7H-pyrrolo[3,4-d]pyrimidin-6-yl]butan-1-one;1-[(2-fluorophenyl)methyl]-5-methyl-3,4-dihydro-2H-pyridine (PubChem CID 144592295) has the molecular formula C30H42FN5O2 and a molecular weight of 523.70 g/mol. Its IUPAC name is 1-[5,5-dimethyl-2-(oxan-4-ylamino)-7H-pyrrolo[3,4-d]pyrimidin-6-yl]butan-1-one;1-[(2-fluorophenyl)methyl]-5-methyl-3,4-dihydro-2H-pyridine.

Molecular Properties

Compound Name1-[5,5-dimethyl-2-(oxan-4-ylamino)-7H-pyrrolo[3,4-d]pyrimidin-6-yl]butan-1-one;1-[(2-fluorophenyl)methyl]-5-methyl-3,4-dihydro-2H-pyridine
PubChem CID144592295
Molecular FormulaC30H42FN5O2
Molecular Weight523.70 g/mol
Exact Mass523.33
IUPAC Name1-[5,5-dimethyl-2-(oxan-4-ylamino)-7H-pyrrolo[3,4-d]pyrimidin-6-yl]butan-1-one;1-[(2-fluorophenyl)methyl]-5-methyl-3,4-dihydro-2H-pyridine
SMILESCC1=CN(Cc2ccccc2F)CCC1.CCCC(=O)N1Cc2nc(NC3CCOCC3)ncc2C1(C)C
InChIInChI=1S/C17H26N4O2.C13H16FN/c1-4-5-15(22)21-11-14-13(17(21,2)3)10-18-16(20-14)19-12-6-8-23-9-7-12;1-11-5-4-8-15(9-11)10-12-6-2-3-7-13(12)14/h10,12H,4-9,11H2,1-3H3,(H,18,19,20);2-3,6-7,9H,4-5,8,10H2,1H3
InChIKeyZWSGWBILUGAMKU-UHFFFAOYSA-N
XLogP5.77
TPSA70.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.70
LogP ≤ 55.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 1-[5,5-dimethyl-2-(oxan-4-ylamino)-7H-pyrrolo[3,4-d]pyrimidin-6-yl]butan-1-one;1-[(2-fluorophenyl)methyl]-5-methyl-3,4-dihydro-2H-pyridine with MolForge

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Related Compounds

1-Benzyl-4-[2-(oxan-4-ylamino)pyrimidin-4-yl]pyridin-2-one
CID 89795319
N-[(4-fluorophenyl)methyl]-1-(4-methylpyrimidin-2-yl)piperidine-4-carboxamide
CID 3223222
(2S)-2-(6-butyl-2-(4-phenyl-1H-imidazol-1-yl)pyrimidin-4-ylamino)-N-(3-ethoxypropyl)-4-methylpentanamide
CID 44410836
(2S)-2-(6-butyl-2-(4-(4-fluorophenyl)-1H-imidazol-1-yl)pyrimidin-4-ylamino)-N-(3-ethoxypropyl)-4-methylpentanamide
CID 44410946
N-[3-[4-[3-cyclohexyl-5-(3-fluorophenyl)-2-oxoimidazolidin-1-yl]piperidin-1-yl]butyl]-4,6-dimethylpyrimidine-5-carboxamide
CID 72711048
N-[3-[4-[3-cyclohexyl-5-(2-fluorophenyl)-2-oxoimidazolidin-1-yl]piperidin-1-yl]butyl]-4,6-dimethylpyrimidine-5-carboxamide
CID 72714318
4-[5-(4-fluorophenyl)-3-(oxan-4-yl)imidazol-4-yl]-N-propan-2-ylpyrimidin-2-amine
CID 91800676
N-[(4R)-4-(4-chloro-3-fluorophenyl)-1-methylpyrrolidin-3-yl]-2-(oxan-4-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide
CID 60198228
N-[(S)-(5,5-dimethylpyrrolidin-2-yl)-[2-fluoro-4-(trifluoromethyl)phenyl]methyl]-2-(oxan-4-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide
CID 60198724
[2-(oxan-4-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-[(2S)-2-phenylpyrrolidin-1-yl]methanone
CID 60198908
US9546173, cmpd 99
CID 73504766
US9546173, cmpd 107
CID 73504988

Frequently Asked Questions

What is the IUPAC name of 1-[5,5-dimethyl-2-(oxan-4-ylamino)-7H-pyrrolo[3,4-d]pyrimidin-6-yl]butan-1-one;1-[(2-fluorophenyl)methyl]-5-methyl-3,4-dihydro-2H-pyridine?
The IUPAC name of 1-[5,5-dimethyl-2-(oxan-4-ylamino)-7H-pyrrolo[3,4-d]pyrimidin-6-yl]butan-1-one;1-[(2-fluorophenyl)methyl]-5-methyl-3,4-dihydro-2H-pyridine (CID 144592295) is 1-[5,5-dimethyl-2-(oxan-4-ylamino)-7H-pyrrolo[3,4-d]pyrimidin-6-yl]butan-1-one;1-[(2-fluorophenyl)methyl]-5-methyl-3,4-dihydro-2H-pyridine.
What is the SMILES notation for 1-[5,5-dimethyl-2-(oxan-4-ylamino)-7H-pyrrolo[3,4-d]pyrimidin-6-yl]butan-1-one;1-[(2-fluorophenyl)methyl]-5-methyl-3,4-dihydro-2H-pyridine?
The canonical SMILES for 1-[5,5-dimethyl-2-(oxan-4-ylamino)-7H-pyrrolo[3,4-d]pyrimidin-6-yl]butan-1-one;1-[(2-fluorophenyl)methyl]-5-methyl-3,4-dihydro-2H-pyridine is CC1=CN(Cc2ccccc2F)CCC1.CCCC(=O)N1Cc2nc(NC3CCOCC3)ncc2C1(C)C.
What is the InChIKey of 1-[5,5-dimethyl-2-(oxan-4-ylamino)-7H-pyrrolo[3,4-d]pyrimidin-6-yl]butan-1-one;1-[(2-fluorophenyl)methyl]-5-methyl-3,4-dihydro-2H-pyridine?
The InChIKey is ZWSGWBILUGAMKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N4O2.C13H16FN/c1-4-5-15(22)21-11-14-13(17(21,2)3)10-18-16(20-14)19-12-6-8-23-9-7-12;1-11-5-4-8-15(9-11)10-12-6-2-3-7-13(12)14/h10,12H,4-9,11H2,1-3H3,(H,18,19,20);2-3,6-7,9H,4-5,8,10H2,1H3.
What are the key properties of 1-[5,5-dimethyl-2-(oxan-4-ylamino)-7H-pyrrolo[3,4-d]pyrimidin-6-yl]butan-1-one;1-[(2-fluorophenyl)methyl]-5-methyl-3,4-dihydro-2H-pyridine?
1-[5,5-dimethyl-2-(oxan-4-ylamino)-7H-pyrrolo[3,4-d]pyrimidin-6-yl]butan-1-one;1-[(2-fluorophenyl)methyl]-5-methyl-3,4-dihydro-2H-pyridine has a molecular weight of 523.70 g/mol, XLogP of 5.77, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5,5-dimethyl-2-(oxan-4-ylamino)-7H-pyrrolo[3,4-d]pyrimidin-6-yl]butan-1-one;1-[(2-fluorophenyl)methyl]-5-methyl-3,4-dihydro-2H-pyridine is sourced from PubChem (CID 144592295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).