2-N-[4-[3-[[2-(2-methoxyanilino)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-4-propan-2-ylsulfonylphenyl]-2-propan-2-ylsulfonylphenyl]-4-N-(2-propan-2-ylsulfonylphenyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine

C46H48N10O7S3 — CID 145078444

IUPAC2-N-[4-[3-[[2-(2-methoxyanilino)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-4-propan-2-ylsulfonylphenyl]-2-propan-2-ylsulfonylphenyl]-4-N-(2-propan-2-ylsulfonylphenyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine
SMILESCOc1ccccc1Nc1nc(Nc2cc(-c3ccc(Nc4nc(Nc5ccccc5S(=O)(=O)C(C)C)c5cc[nH]c5n4)c(S(=O)(=O)C(C)C)c3)ccc2S(=O)(=O)C(C)C)c2cc[nH]c2n1
InChIInChI=1S/C46H48N10O7S3/c1-26(2)64(57,58)38-15-11-9-13-34(38)49-43-31-20-22-47-41(31)54-46(55-43)52-35-18-16-30(25-40(35)66(61,62)28(5)6)29-17-19-39(65(59,60)27(3)4)36(24-29)50-44-32-21-23-48-42(32)53-45(56-44)51-33-12-8-10-14-37(33)63-7/h8-28H,1-7H3,(H3,47,49,52,54,55)(H3,48,50,51,53,56)
InChIKeyFWPYLLBUKDHSSL-UHFFFAOYSA-N
MW949.15 g/mol
LogP9.43
Rot. Bonds16

About 2-N-[4-[3-[[2-(2-methoxyanilino)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-4-propan-2-ylsulfonylphenyl]-2-propan-2-ylsulfonylphenyl]-4-N-(2-propan-2-ylsulfonylphenyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine

2-N-[4-[3-[[2-(2-methoxyanilino)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-4-propan-2-ylsulfonylphenyl]-2-propan-2-ylsulfonylphenyl]-4-N-(2-propan-2-ylsulfonylphenyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine (PubChem CID 145078444) has the molecular formula C46H48N10O7S3 and a molecular weight of 949.15 g/mol. Its IUPAC name is 2-N-[4-[3-[[2-(2-methoxyanilino)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-4-propan-2-ylsulfonylphenyl]-2-propan-2-ylsulfonylphenyl]-4-N-(2-propan-2-ylsulfonylphenyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine.

Molecular Properties

Compound Name2-N-[4-[3-[[2-(2-methoxyanilino)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-4-propan-2-ylsulfonylphenyl]-2-propan-2-ylsulfonylphenyl]-4-N-(2-propan-2-ylsulfonylphenyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine
PubChem CID145078444
Molecular FormulaC46H48N10O7S3
Molecular Weight949.15 g/mol
Exact Mass948.29
IUPAC Name2-N-[4-[3-[[2-(2-methoxyanilino)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-4-propan-2-ylsulfonylphenyl]-2-propan-2-ylsulfonylphenyl]-4-N-(2-propan-2-ylsulfonylphenyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine
SMILESCOc1ccccc1Nc1nc(Nc2cc(-c3ccc(Nc4nc(Nc5ccccc5S(=O)(=O)C(C)C)c5cc[nH]c5n4)c(S(=O)(=O)C(C)C)c3)ccc2S(=O)(=O)C(C)C)c2cc[nH]c2n1
InChIInChI=1S/C46H48N10O7S3/c1-26(2)64(57,58)38-15-11-9-13-34(38)49-43-31-20-22-47-41(31)54-46(55-43)52-35-18-16-30(25-40(35)66(61,62)28(5)6)29-17-19-39(65(59,60)27(3)4)36(24-29)50-44-32-21-23-48-42(32)53-45(56-44)51-33-12-8-10-14-37(33)63-7/h8-28H,1-7H3,(H3,47,49,52,54,55)(H3,48,50,51,53,56)
InChIKeyFWPYLLBUKDHSSL-UHFFFAOYSA-N
XLogP9.43
TPSA242.91 Ų
H-Bond Donors6
H-Bond Acceptors15
Rotatable Bonds16
Heavy Atoms66
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500949.15
LogP ≤ 59.43
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1015

Analyze 2-N-[4-[3-[[2-(2-methoxyanilino)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-4-propan-2-ylsulfonylphenyl]-2-propan-2-ylsulfonylphenyl]-4-N-(2-propan-2-ylsulfonylphenyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine with MolForge

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Related Compounds

Mps1-IN-1
CID 25195352
2-N-[5-methyl-4-(1-methylpiperidin-4-yl)-2-propan-2-yloxyphenyl]-4-N-(2-propan-2-ylsulfonylphenyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine
CID 58374562
2-N-(2-methoxyphenyl)-4-N-(2-propan-2-ylsulfonylphenyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine
CID 121320413
2-N-(2-methoxy-4-morpholin-4-ylphenyl)-4-N-(2-propan-2-ylsulfonylphenyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine
CID 121320420
N,N-Dimethyl-3-(3-{3-[3-(2-phenoxy-phenyl)-ureido]-phenyl}-1H-pyrrolo[2,3-b]pyridin-5-yl)-benzenesulfonamide
CID 45268678
4-N-[5-methyl-4-(1-methylpiperidin-4-yl)-2-propan-2-yloxyphenyl]-6-N-(2-propan-2-ylsulfonylphenyl)-1H-pyrrolo[2,3-b]pyridine-4,6-diamine
CID 162644828
6-methyl-2-N-(5-methyl-4-piperidin-4-yl-2-propan-2-yloxyphenyl)-4-N-(2-propan-2-ylsulfonylphenyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine
CID 162663179
2-N-(5-methyl-4-piperidin-4-yl-2-propan-2-yloxyphenyl)-4-N-(2-propan-2-ylsulfonylphenyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine
CID 162663451
6-N-[5-methyl-4-(1-methylpiperidin-4-yl)-2-propan-2-yloxyphenyl]-4-N-(2-propan-2-ylsulfonylphenyl)-1H-pyrrolo[2,3-b]pyridine-4,6-diamine
CID 25254425
N2-(2-isopropoxy-5-methyl-4-(piperidin-4-yl)phenyl)-N4-(2-(isopropylsulfonyl)phenyl)-5-methyl-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine
CID 44467331
2-(4-(5-isopropoxy-4-(4-(2-(isopropylsulfonyl)phenylamino)-5-methyl-7H-pyrrolo[2,3-d]pyrimidin-2-ylamino)-2-methylphenyl)piperidin-1-yl)acetamide
CID 44467332
5-methyl-2-N-[5-methyl-4-(1-methylpiperidin-4-yl)-2-propan-2-yloxyphenyl]-4-N-(2-propan-2-ylsulfonylphenyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine
CID 44467478

Frequently Asked Questions

What is the IUPAC name of 2-N-[4-[3-[[2-(2-methoxyanilino)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-4-propan-2-ylsulfonylphenyl]-2-propan-2-ylsulfonylphenyl]-4-N-(2-propan-2-ylsulfonylphenyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine?
The IUPAC name of 2-N-[4-[3-[[2-(2-methoxyanilino)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-4-propan-2-ylsulfonylphenyl]-2-propan-2-ylsulfonylphenyl]-4-N-(2-propan-2-ylsulfonylphenyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine (CID 145078444) is 2-N-[4-[3-[[2-(2-methoxyanilino)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-4-propan-2-ylsulfonylphenyl]-2-propan-2-ylsulfonylphenyl]-4-N-(2-propan-2-ylsulfonylphenyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine.
What is the SMILES notation for 2-N-[4-[3-[[2-(2-methoxyanilino)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-4-propan-2-ylsulfonylphenyl]-2-propan-2-ylsulfonylphenyl]-4-N-(2-propan-2-ylsulfonylphenyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine?
The canonical SMILES for 2-N-[4-[3-[[2-(2-methoxyanilino)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-4-propan-2-ylsulfonylphenyl]-2-propan-2-ylsulfonylphenyl]-4-N-(2-propan-2-ylsulfonylphenyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine is COc1ccccc1Nc1nc(Nc2cc(-c3ccc(Nc4nc(Nc5ccccc5S(=O)(=O)C(C)C)c5cc[nH]c5n4)c(S(=O)(=O)C(C)C)c3)ccc2S(=O)(=O)C(C)C)c2cc[nH]c2n1.
What is the InChIKey of 2-N-[4-[3-[[2-(2-methoxyanilino)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-4-propan-2-ylsulfonylphenyl]-2-propan-2-ylsulfonylphenyl]-4-N-(2-propan-2-ylsulfonylphenyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine?
The InChIKey is FWPYLLBUKDHSSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H48N10O7S3/c1-26(2)64(57,58)38-15-11-9-13-34(38)49-43-31-20-22-47-41(31)54-46(55-43)52-35-18-16-30(25-40(35)66(61,62)28(5)6)29-17-19-39(65(59,60)27(3)4)36(24-29)50-44-32-21-23-48-42(32)53-45(56-44)51-33-12-8-10-14-37(33)63-7/h8-28H,1-7H3,(H3,47,49,52,54,55)(H3,48,50,51,53,56).
What are the key properties of 2-N-[4-[3-[[2-(2-methoxyanilino)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-4-propan-2-ylsulfonylphenyl]-2-propan-2-ylsulfonylphenyl]-4-N-(2-propan-2-ylsulfonylphenyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine?
2-N-[4-[3-[[2-(2-methoxyanilino)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-4-propan-2-ylsulfonylphenyl]-2-propan-2-ylsulfonylphenyl]-4-N-(2-propan-2-ylsulfonylphenyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine has a molecular weight of 949.15 g/mol, XLogP of 9.43, 16 rotatable bonds, 6 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-[4-[3-[[2-(2-methoxyanilino)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-4-propan-2-ylsulfonylphenyl]-2-propan-2-ylsulfonylphenyl]-4-N-(2-propan-2-ylsulfonylphenyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine is sourced from PubChem (CID 145078444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).