2-N-[4-[4-(dimethylamino)piperidin-1-yl]-2-methoxyphenyl]-4-N-(2-propan-2-ylsulfonylphenyl)-5H-pyrrolo[3,2-d]pyrimidine-2,4-diamine

C29H37N7O3S — CID 140936191

IUPAC2-N-[4-[4-(dimethylamino)piperidin-1-yl]-2-methoxyphenyl]-4-N-(2-propan-2-ylsulfonylphenyl)-5H-pyrrolo[3,2-d]pyrimidine-2,4-diamine
SMILESCOc1cc(N2CCC(N(C)C)CC2)ccc1Nc1nc(Nc2ccccc2S(=O)(=O)C(C)C)c2[nH]ccc2n1
InChIInChI=1S/C29H37N7O3S/c1-19(2)40(37,38)26-9-7-6-8-23(26)31-28-27-24(12-15-30-27)33-29(34-28)32-22-11-10-21(18-25(22)39-5)36-16-13-20(14-17-36)35(3)4/h6-12,15,18-20,30H,13-14,16-17H2,1-5H3,(H2,31,32,33,34)
InChIKeyRZIIFXWBJKQIDR-UHFFFAOYSA-N
MW563.73 g/mol
LogP5.17
Rot. Bonds9

About 2-N-[4-[4-(dimethylamino)piperidin-1-yl]-2-methoxyphenyl]-4-N-(2-propan-2-ylsulfonylphenyl)-5H-pyrrolo[3,2-d]pyrimidine-2,4-diamine

2-N-[4-[4-(dimethylamino)piperidin-1-yl]-2-methoxyphenyl]-4-N-(2-propan-2-ylsulfonylphenyl)-5H-pyrrolo[3,2-d]pyrimidine-2,4-diamine (PubChem CID 140936191) has the molecular formula C29H37N7O3S and a molecular weight of 563.73 g/mol. Its IUPAC name is 2-N-[4-[4-(dimethylamino)piperidin-1-yl]-2-methoxyphenyl]-4-N-(2-propan-2-ylsulfonylphenyl)-5H-pyrrolo[3,2-d]pyrimidine-2,4-diamine.

Molecular Properties

Compound Name2-N-[4-[4-(dimethylamino)piperidin-1-yl]-2-methoxyphenyl]-4-N-(2-propan-2-ylsulfonylphenyl)-5H-pyrrolo[3,2-d]pyrimidine-2,4-diamine
PubChem CID140936191
Molecular FormulaC29H37N7O3S
Molecular Weight563.73 g/mol
Exact Mass563.27
IUPAC Name2-N-[4-[4-(dimethylamino)piperidin-1-yl]-2-methoxyphenyl]-4-N-(2-propan-2-ylsulfonylphenyl)-5H-pyrrolo[3,2-d]pyrimidine-2,4-diamine
SMILESCOc1cc(N2CCC(N(C)C)CC2)ccc1Nc1nc(Nc2ccccc2S(=O)(=O)C(C)C)c2[nH]ccc2n1
InChIInChI=1S/C29H37N7O3S/c1-19(2)40(37,38)26-9-7-6-8-23(26)31-28-27-24(12-15-30-27)33-29(34-28)32-22-11-10-21(18-25(22)39-5)36-16-13-20(14-17-36)35(3)4/h6-12,15,18-20,30H,13-14,16-17H2,1-5H3,(H2,31,32,33,34)
InChIKeyRZIIFXWBJKQIDR-UHFFFAOYSA-N
XLogP5.17
TPSA115.48 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500563.73
LogP ≤ 55.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze 2-N-[4-[4-(dimethylamino)piperidin-1-yl]-2-methoxyphenyl]-4-N-(2-propan-2-ylsulfonylphenyl)-5H-pyrrolo[3,2-d]pyrimidine-2,4-diamine with MolForge

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Related Compounds

1-[3-methoxy-4-[[4-(2-propan-2-ylsulfonylanilino)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]phenyl]piperidin-4-ol
CID 118713007
2-N-[4-[4-(dimethylamino)piperidin-1-yl]-2-(trideuteriomethoxy)phenyl]-4-N-(2-propan-2-ylsulfonylphenyl)thieno[3,2-d]pyrimidine-2,4-diamine
CID 153424277
5-(difluoromethoxy)-2-N-[4-[4-(dimethylamino)piperidin-1-yl]-2-methoxyphenyl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine
CID 129120336
N-[2-[[2-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]-5H-pyrrolo[3,2-d]pyrimidin-4-yl]amino]phenyl]methanesulfonamide
CID 140936156
4-[1-[3-methoxy-4-[[4-(2-propan-2-ylsulfonylanilino)quinazolin-2-yl]amino]phenyl]piperidin-4-yl]butanoic acid
CID 159477846
2-N-[4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-2-(trideuteriomethoxy)phenyl]-4-N-(2-propan-2-ylsulfonylphenyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine
CID 153424278
methyl 2-[[2-[4-(4-hydroxypiperidin-1-yl)-2-propan-2-yloxyanilino]-5H-pyrrolo[3,2-d]pyrimidin-4-yl]amino]benzoate
CID 140936164
6-N-[2-methoxy-4-(4-methylpiperazin-1-yl)phenyl]-4-N-(2-propan-2-ylsulfonylphenyl)-1H-pyrazolo[5,4-d]pyrimidine-4,6-diamine
CID 25226300
1-[4-[[4-amino-5-chloro-6-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]piperidine-4-carboxamide
CID 25226117
2-N-[4-[4-(dimethylamino)piperidin-1-yl]-2-methoxyphenyl]-4-N-[2-(2-methylpropylsulfonyl)phenyl]-6,7-dihydro-5H-pyrrolo[2,3-d]pyrimidine-2,4-diamine
CID 135211734
3-[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]-3,9-diazaspiro[5.5]undecan-10-one
CID 141457800
2-N-(2-methoxyphenyl)-4-N-(2-propan-2-ylsulfonylphenyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine
CID 121320413

Frequently Asked Questions

What is the IUPAC name of 2-N-[4-[4-(dimethylamino)piperidin-1-yl]-2-methoxyphenyl]-4-N-(2-propan-2-ylsulfonylphenyl)-5H-pyrrolo[3,2-d]pyrimidine-2,4-diamine?
The IUPAC name of 2-N-[4-[4-(dimethylamino)piperidin-1-yl]-2-methoxyphenyl]-4-N-(2-propan-2-ylsulfonylphenyl)-5H-pyrrolo[3,2-d]pyrimidine-2,4-diamine (CID 140936191) is 2-N-[4-[4-(dimethylamino)piperidin-1-yl]-2-methoxyphenyl]-4-N-(2-propan-2-ylsulfonylphenyl)-5H-pyrrolo[3,2-d]pyrimidine-2,4-diamine.
What is the SMILES notation for 2-N-[4-[4-(dimethylamino)piperidin-1-yl]-2-methoxyphenyl]-4-N-(2-propan-2-ylsulfonylphenyl)-5H-pyrrolo[3,2-d]pyrimidine-2,4-diamine?
The canonical SMILES for 2-N-[4-[4-(dimethylamino)piperidin-1-yl]-2-methoxyphenyl]-4-N-(2-propan-2-ylsulfonylphenyl)-5H-pyrrolo[3,2-d]pyrimidine-2,4-diamine is COc1cc(N2CCC(N(C)C)CC2)ccc1Nc1nc(Nc2ccccc2S(=O)(=O)C(C)C)c2[nH]ccc2n1.
What is the InChIKey of 2-N-[4-[4-(dimethylamino)piperidin-1-yl]-2-methoxyphenyl]-4-N-(2-propan-2-ylsulfonylphenyl)-5H-pyrrolo[3,2-d]pyrimidine-2,4-diamine?
The InChIKey is RZIIFXWBJKQIDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H37N7O3S/c1-19(2)40(37,38)26-9-7-6-8-23(26)31-28-27-24(12-15-30-27)33-29(34-28)32-22-11-10-21(18-25(22)39-5)36-16-13-20(14-17-36)35(3)4/h6-12,15,18-20,30H,13-14,16-17H2,1-5H3,(H2,31,32,33,34).
What are the key properties of 2-N-[4-[4-(dimethylamino)piperidin-1-yl]-2-methoxyphenyl]-4-N-(2-propan-2-ylsulfonylphenyl)-5H-pyrrolo[3,2-d]pyrimidine-2,4-diamine?
2-N-[4-[4-(dimethylamino)piperidin-1-yl]-2-methoxyphenyl]-4-N-(2-propan-2-ylsulfonylphenyl)-5H-pyrrolo[3,2-d]pyrimidine-2,4-diamine has a molecular weight of 563.73 g/mol, XLogP of 5.17, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-[4-[4-(dimethylamino)piperidin-1-yl]-2-methoxyphenyl]-4-N-(2-propan-2-ylsulfonylphenyl)-5H-pyrrolo[3,2-d]pyrimidine-2,4-diamine is sourced from PubChem (CID 140936191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).