2-anilino-N-[(2S)-1-(dimethylamino)propan-2-yl]-5,5-dimethyl-7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide

C20H28N6O — CID 118404626

IUPAC2-anilino-N-[(2S)-1-(dimethylamino)propan-2-yl]-5,5-dimethyl-7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide
SMILESC[C@@H](CN(C)C)NC(=O)N1Cc2nc(Nc3ccccc3)ncc2C1(C)C
InChIInChI=1S/C20H28N6O/c1-14(12-25(4)5)22-19(27)26-13-17-16(20(26,2)3)11-21-18(24-17)23-15-9-7-6-8-10-15/h6-11,14H,12-13H2,1-5H3,(H,22,27)(H,21,23,24)/t14-/m0/s1
InChIKeyHWTKDUIKACSTLX-AWEZNQCLSA-N
MW368.49 g/mol
LogP2.93
Rot. Bonds5

About 2-anilino-N-[(2S)-1-(dimethylamino)propan-2-yl]-5,5-dimethyl-7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide

2-anilino-N-[(2S)-1-(dimethylamino)propan-2-yl]-5,5-dimethyl-7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide (PubChem CID 118404626) has the molecular formula C20H28N6O and a molecular weight of 368.49 g/mol. Its IUPAC name is 2-anilino-N-[(2S)-1-(dimethylamino)propan-2-yl]-5,5-dimethyl-7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide.

Molecular Properties

Compound Name2-anilino-N-[(2S)-1-(dimethylamino)propan-2-yl]-5,5-dimethyl-7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide
PubChem CID118404626
Molecular FormulaC20H28N6O
Molecular Weight368.49 g/mol
Exact Mass368.23
IUPAC Name2-anilino-N-[(2S)-1-(dimethylamino)propan-2-yl]-5,5-dimethyl-7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide
SMILESC[C@@H](CN(C)C)NC(=O)N1Cc2nc(Nc3ccccc3)ncc2C1(C)C
InChIInChI=1S/C20H28N6O/c1-14(12-25(4)5)22-19(27)26-13-17-16(20(26,2)3)11-21-18(24-17)23-15-9-7-6-8-10-15/h6-11,14H,12-13H2,1-5H3,(H,22,27)(H,21,23,24)/t14-/m0/s1
InChIKeyHWTKDUIKACSTLX-AWEZNQCLSA-N
XLogP2.93
TPSA73.39 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.49
LogP ≤ 52.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(3,3-difluorocyclobutyl)amino]-N-(2-hydroxy-1-phenylethyl)-5,5-dimethyl-7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide
CID 122636123
2-anilino-N-[1-(dimethylamino)propan-2-yl]-5,5-dimethyl-7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide;(2-anilino-5,5-dimethyl-7H-pyrrolo[3,4-d]pyrimidin-6-yl)-(2-benzyl-4-methylpiperazin-1-yl)methanone;1-(2-anilino-5,5-dimethyl-7H-pyrrolo[3,4-d]pyrimidin-6-yl)-2-(1-methylazetidin-3-yl)ethanone;2-(cyclopropylmethylamino)-N-[(1S)-2-hydroxy-1-phenylethyl]-5,5-dimethyl-7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide;2-[(3,3-difluorocyclobutyl)amino]-N-[(1S)-2-hydroxy-1-phenylethyl]-5,5-dimethyl-7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide;sulfane
CID 157471438
2-[[(3S)-1-acetylpyrrolidin-3-yl]amino]-N-[(1S)-2-hydroxy-1-phenylethyl]-5,5-dimethyl-7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide;sulfane
CID 162092750
N-[2-hydroxy-1-(3-methylphenyl)ethyl]-5,5-dimethyl-2-(oxan-4-ylamino)-7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide
CID 122636149
1-[2-(cyclopropylmethylamino)-5,5-dimethyl-7H-pyrrolo[3,4-d]pyrimidin-6-yl]propan-1-one;ethane;ethylbenzene;methanol
CID 144592265
tert-butyl 2-anilino-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate
CID 45106267
6-(2-bromophenyl)-N-[1-(dimethylamino)propan-2-yl]-2-(4-fluoroanilino)pyrido[2,3-d]pyrimidine-7-carboxamide
CID 11283858
N-[(1S)-1-(3-fluoro-5-methylsulfonylphenyl)ethyl]-5,5-dimethyl-2-(oxan-4-ylamino)-7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide
CID 118404587
4-anilino-2-[4-[3-(dimethylamino)-2-hydroxypropoxy]anilino]pyrimidine-5-carboxylic acid
CID 18186473
3-amino-N-[(1S)-2-(dimethylamino)-1-phenylethyl]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxamide
CID 59474188
N-[(1S)-2-(dimethylamino)-1-phenylethyl]-3-[(5-fluoropyrimidin-4-yl)amino]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-c]pyrrole-5-carboxamide
CID 159156987
2-anilino-5,5-dimethyl-7-(1-methylpyrazol-4-yl)pyrrolo[2,3-d]pyrimidin-6-one
CID 134131474

Frequently Asked Questions

What is the IUPAC name of 2-anilino-N-[(2S)-1-(dimethylamino)propan-2-yl]-5,5-dimethyl-7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide?
The IUPAC name of 2-anilino-N-[(2S)-1-(dimethylamino)propan-2-yl]-5,5-dimethyl-7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide (CID 118404626) is 2-anilino-N-[(2S)-1-(dimethylamino)propan-2-yl]-5,5-dimethyl-7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide.
What is the SMILES notation for 2-anilino-N-[(2S)-1-(dimethylamino)propan-2-yl]-5,5-dimethyl-7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide?
The canonical SMILES for 2-anilino-N-[(2S)-1-(dimethylamino)propan-2-yl]-5,5-dimethyl-7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide is C[C@@H](CN(C)C)NC(=O)N1Cc2nc(Nc3ccccc3)ncc2C1(C)C.
What is the InChIKey of 2-anilino-N-[(2S)-1-(dimethylamino)propan-2-yl]-5,5-dimethyl-7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide?
The InChIKey is HWTKDUIKACSTLX-AWEZNQCLSA-N. The full InChI is InChI=1S/C20H28N6O/c1-14(12-25(4)5)22-19(27)26-13-17-16(20(26,2)3)11-21-18(24-17)23-15-9-7-6-8-10-15/h6-11,14H,12-13H2,1-5H3,(H,22,27)(H,21,23,24)/t14-/m0/s1.
What are the key properties of 2-anilino-N-[(2S)-1-(dimethylamino)propan-2-yl]-5,5-dimethyl-7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide?
2-anilino-N-[(2S)-1-(dimethylamino)propan-2-yl]-5,5-dimethyl-7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide has a molecular weight of 368.49 g/mol, XLogP of 2.93, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-anilino-N-[(2S)-1-(dimethylamino)propan-2-yl]-5,5-dimethyl-7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide is sourced from PubChem (CID 118404626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).