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

C30H41N7O3S — CID 135211734

IUPAC2-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
SMILESCOc1cc(N2CCC(N(C)C)CC2)ccc1Nc1nc2c(c(Nc3ccccc3S(=O)(=O)CC(C)C)n1)CCN2
InChIInChI=1S/C30H41N7O3S/c1-20(2)19-41(38,39)27-9-7-6-8-25(27)32-29-23-12-15-31-28(23)34-30(35-29)33-24-11-10-22(18-26(24)40-5)37-16-13-21(14-17-37)36(3)4/h6-11,18,20-21H,12-17,19H2,1-5H3,(H3,31,32,33,34,35)
InChIKeyWAPMHDHDRRJKKY-UHFFFAOYSA-N
MW579.77 g/mol
LogP4.90
Rot. Bonds10

About 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

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 (PubChem CID 135211734) has the molecular formula C30H41N7O3S and a molecular weight of 579.77 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-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
PubChem CID135211734
Molecular FormulaC30H41N7O3S
Molecular Weight579.77 g/mol
Exact Mass579.30
IUPAC Name2-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
SMILESCOc1cc(N2CCC(N(C)C)CC2)ccc1Nc1nc2c(c(Nc3ccccc3S(=O)(=O)CC(C)C)n1)CCN2
InChIInChI=1S/C30H41N7O3S/c1-20(2)19-41(38,39)27-9-7-6-8-25(27)32-29-23-12-15-31-28(23)34-30(35-29)33-24-11-10-22(18-26(24)40-5)37-16-13-21(14-17-37)36(3)4/h6-11,18,20-21H,12-17,19H2,1-5H3,(H3,31,32,33,34,35)
InChIKeyWAPMHDHDRRJKKY-UHFFFAOYSA-N
XLogP4.90
TPSA111.72 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500579.77
LogP ≤ 54.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze 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 with MolForge

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Related Compounds

2-N-[4-[4-(dimethylamino)piperidin-1-yl]-5-methyl-2-propan-2-yloxyphenyl]-4-N-(2-propan-2-ylsulfonylphenyl)-6,7-dihydro-5H-pyrrolo[2,3-d]pyrimidine-2,4-diamine
CID 135211750
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
5-(difluoromethoxy)-2-N-[4-[4-(dimethylamino)piperidin-1-yl]-2-methoxyphenyl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine
CID 129120336
5-chloro-2-N-[2-methoxy-4-(4-piperidin-1-ylpiperidin-1-yl)phenyl]-4-N-(2-propylsulfonylphenyl)pyrimidine-2,4-diamine
CID 11758267
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
1-[3-methoxy-4-[[4-(2-propan-2-ylsulfonylanilino)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]phenyl]piperidin-4-ol
CID 118713007
1-[3-methoxy-4-[[4-(2-methylsulfonylanilino)-1H-pyrazolo[5,4-d]pyrimidin-6-yl]amino]phenyl]piperidin-4-ol
CID 25226480
4-[1-[3-methoxy-4-[[4-(2-methylsulfonylanilino)quinazolin-2-yl]amino]phenyl]piperidin-4-yl]piperazin-2-one
CID 59284650
2-[2-[[5-chloro-2-[4-[4-(dimethylamino)piperidin-1-yl]-2-methoxyanilino]pyrimidin-4-yl]amino]phenyl]-N,N-dimethyl-2-oxoacetamide
CID 87055760
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
4-[1-[3-methoxy-4-[[4-(2-propan-2-ylsulfonylanilino)quinazolin-2-yl]amino]phenyl]piperidin-4-yl]butanoic acid
CID 159477846
1-[4-[[4-amino-5-chloro-6-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]piperidine-4-carboxamide
CID 25226117

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1cc(N2CCC(N(C)C)CC2)ccc1Nc1nc2c(c(Nc3ccccc3S(=O)(=O)CC(C)C)n1)CCN2.
What is the InChIKey of 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?
The InChIKey is WAPMHDHDRRJKKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H41N7O3S/c1-20(2)19-41(38,39)27-9-7-6-8-25(27)32-29-23-12-15-31-28(23)34-30(35-29)33-24-11-10-22(18-26(24)40-5)37-16-13-21(14-17-37)36(3)4/h6-11,18,20-21H,12-17,19H2,1-5H3,(H3,31,32,33,34,35).
What are the key properties of 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?
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 has a molecular weight of 579.77 g/mol, XLogP of 4.90, 10 rotatable bonds, 3 hydrogen bond donors, and 10 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-(2-methylpropylsulfonyl)phenyl]-6,7-dihydro-5H-pyrrolo[2,3-d]pyrimidine-2,4-diamine is sourced from PubChem (CID 135211734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).