2-morpholin-4-yl-N-[3-[[4-(2-propan-2-ylsulfonylanilino)-5H-pyrrolo[3,2-d]pyrimidin-2-yl]amino]phenyl]acetamide

C27H31N7O4S — CID 140936181

IUPAC2-morpholin-4-yl-N-[3-[[4-(2-propan-2-ylsulfonylanilino)-5H-pyrrolo[3,2-d]pyrimidin-2-yl]amino]phenyl]acetamide
SMILESCC(C)S(=O)(=O)c1ccccc1Nc1nc(Nc2cccc(NC(=O)CN3CCOCC3)c2)nc2cc[nH]c12
InChIInChI=1S/C27H31N7O4S/c1-18(2)39(36,37)23-9-4-3-8-21(23)31-26-25-22(10-11-28-25)32-27(33-26)30-20-7-5-6-19(16-20)29-24(35)17-34-12-14-38-15-13-34/h3-11,16,18,28H,12-15,17H2,1-2H3,(H,29,35)(H2,30,31,32,33)
InChIKeyFAQJUICZPXHDBN-UHFFFAOYSA-N
MW549.66 g/mol
LogP3.90
Rot. Bonds9

About 2-morpholin-4-yl-N-[3-[[4-(2-propan-2-ylsulfonylanilino)-5H-pyrrolo[3,2-d]pyrimidin-2-yl]amino]phenyl]acetamide

2-morpholin-4-yl-N-[3-[[4-(2-propan-2-ylsulfonylanilino)-5H-pyrrolo[3,2-d]pyrimidin-2-yl]amino]phenyl]acetamide (PubChem CID 140936181) has the molecular formula C27H31N7O4S and a molecular weight of 549.66 g/mol. Its IUPAC name is 2-morpholin-4-yl-N-[3-[[4-(2-propan-2-ylsulfonylanilino)-5H-pyrrolo[3,2-d]pyrimidin-2-yl]amino]phenyl]acetamide.

Molecular Properties

Compound Name2-morpholin-4-yl-N-[3-[[4-(2-propan-2-ylsulfonylanilino)-5H-pyrrolo[3,2-d]pyrimidin-2-yl]amino]phenyl]acetamide
PubChem CID140936181
Molecular FormulaC27H31N7O4S
Molecular Weight549.66 g/mol
Exact Mass549.22
IUPAC Name2-morpholin-4-yl-N-[3-[[4-(2-propan-2-ylsulfonylanilino)-5H-pyrrolo[3,2-d]pyrimidin-2-yl]amino]phenyl]acetamide
SMILESCC(C)S(=O)(=O)c1ccccc1Nc1nc(Nc2cccc(NC(=O)CN3CCOCC3)c2)nc2cc[nH]c12
InChIInChI=1S/C27H31N7O4S/c1-18(2)39(36,37)23-9-4-3-8-21(23)31-26-25-22(10-11-28-25)32-27(33-26)30-20-7-5-6-19(16-20)29-24(35)17-34-12-14-38-15-13-34/h3-11,16,18,28H,12-15,17H2,1-2H3,(H,29,35)(H2,30,31,32,33)
InChIKeyFAQJUICZPXHDBN-UHFFFAOYSA-N
XLogP3.90
TPSA141.34 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500549.66
LogP ≤ 53.90
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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Related Compounds

N-[3-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]phenyl]-2-morpholin-4-ylacetamide
CID 118722223
1-(4-methylpiperazin-1-yl)-3-[3-[[4-(2-propan-2-ylsulfonylanilino)-5H-pyrrolo[3,2-d]pyrimidin-2-yl]methyl]phenyl]propan-2-one
CID 161060822
1-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-3-[3-[[4-(2-propan-2-ylsulfonylanilino)-5H-pyrrolo[3,2-d]pyrimidin-2-yl]methyl]phenyl]propan-2-one
CID 158155042
N-[3-[[5-chloro-4-[(2-propan-2-ylsulfonyl-3-pyridinyl)amino]pyrimidin-2-yl]amino]phenyl]-2-piperazin-1-ylacetamide
CID 145195305
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
2-N-(4-morpholin-4-ylphenyl)-4-N-(2-propan-2-ylsulfonylphenyl)thieno[3,2-d]pyrimidine-2,4-diamine
CID 134256328
1-[4-[[4-[(2-propan-2-ylsulfonylphenyl)methylamino]-5H-pyrrolo[3,2-d]pyrimidin-2-yl]amino]phenyl]piperidin-4-ol
CID 140936149
N-[3-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]phenyl]benzamide
CID 175186504
N-[3-(dimethylamino)phenyl]-2-morpholin-4-ylacetamide
CID 110483400
1-amino-N-[3-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]phenyl]cyclopropane-1-carboxamide
CID 118722215
2-[[5-methyl-4-(1-methylpiperidin-4-yl)-2-propan-2-yloxyphenyl]methyl]-N-(2-propan-2-ylsulfonylphenyl)-5H-pyrrolo[3,2-d]pyrimidin-4-amine
CID 158637981
2-[13-(2-anilino-2-oxoethyl)-1,4,10-trioxa-7,13-diazacyclopentadec-7-yl]-N-phenylacetamide
CID 649229

Frequently Asked Questions

What is the IUPAC name of 2-morpholin-4-yl-N-[3-[[4-(2-propan-2-ylsulfonylanilino)-5H-pyrrolo[3,2-d]pyrimidin-2-yl]amino]phenyl]acetamide?
The IUPAC name of 2-morpholin-4-yl-N-[3-[[4-(2-propan-2-ylsulfonylanilino)-5H-pyrrolo[3,2-d]pyrimidin-2-yl]amino]phenyl]acetamide (CID 140936181) is 2-morpholin-4-yl-N-[3-[[4-(2-propan-2-ylsulfonylanilino)-5H-pyrrolo[3,2-d]pyrimidin-2-yl]amino]phenyl]acetamide.
What is the SMILES notation for 2-morpholin-4-yl-N-[3-[[4-(2-propan-2-ylsulfonylanilino)-5H-pyrrolo[3,2-d]pyrimidin-2-yl]amino]phenyl]acetamide?
The canonical SMILES for 2-morpholin-4-yl-N-[3-[[4-(2-propan-2-ylsulfonylanilino)-5H-pyrrolo[3,2-d]pyrimidin-2-yl]amino]phenyl]acetamide is CC(C)S(=O)(=O)c1ccccc1Nc1nc(Nc2cccc(NC(=O)CN3CCOCC3)c2)nc2cc[nH]c12.
What is the InChIKey of 2-morpholin-4-yl-N-[3-[[4-(2-propan-2-ylsulfonylanilino)-5H-pyrrolo[3,2-d]pyrimidin-2-yl]amino]phenyl]acetamide?
The InChIKey is FAQJUICZPXHDBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N7O4S/c1-18(2)39(36,37)23-9-4-3-8-21(23)31-26-25-22(10-11-28-25)32-27(33-26)30-20-7-5-6-19(16-20)29-24(35)17-34-12-14-38-15-13-34/h3-11,16,18,28H,12-15,17H2,1-2H3,(H,29,35)(H2,30,31,32,33).
What are the key properties of 2-morpholin-4-yl-N-[3-[[4-(2-propan-2-ylsulfonylanilino)-5H-pyrrolo[3,2-d]pyrimidin-2-yl]amino]phenyl]acetamide?
2-morpholin-4-yl-N-[3-[[4-(2-propan-2-ylsulfonylanilino)-5H-pyrrolo[3,2-d]pyrimidin-2-yl]amino]phenyl]acetamide has a molecular weight of 549.66 g/mol, XLogP of 3.90, 9 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-morpholin-4-yl-N-[3-[[4-(2-propan-2-ylsulfonylanilino)-5H-pyrrolo[3,2-d]pyrimidin-2-yl]amino]phenyl]acetamide is sourced from PubChem (CID 140936181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).