7-iodo-N-(4-morpholin-4-ylphenyl)-5H-pyrrolo[3,2-d]pyrimidin-2-amine;N-[4-[5-methyl-2-(4-morpholin-4-ylanilino)pyrrolo[3,2-d]pyrimidin-7-yl]phenyl]methanesulfonamide

C40H42IN11O4S — CID 90020830

IUPAC7-iodo-N-(4-morpholin-4-ylphenyl)-5H-pyrrolo[3,2-d]pyrimidin-2-amine;N-[4-[5-methyl-2-(4-morpholin-4-ylanilino)pyrrolo[3,2-d]pyrimidin-7-yl]phenyl]methanesulfonamide
SMILESCn1cc(-c2ccc(NS(C)(=O)=O)cc2)c2nc(Nc3ccc(N4CCOCC4)cc3)ncc21.Ic1c[nH]c2cnc(Nc3ccc(N4CCOCC4)cc3)nc12
InChIInChI=1S/C24H26N6O3S.C16H16IN5O/c1-29-16-21(17-3-5-19(6-4-17)28-34(2,31)32)23-22(29)15-25-24(27-23)26-18-7-9-20(10-8-18)30-11-13-33-14-12-30;17-13-9-18-14-10-19-16(21-15(13)14)20-11-1-3-12(4-2-11)22-5-7-23-8-6-22/h3-10,15-16,28H,11-14H2,1-2H3,(H,25,26,27);1-4,9-10,18H,5-8H2,(H,19,20,21)
InChIKeyUBUTZDFIJNBAPO-UHFFFAOYSA-N
MW899.82 g/mol
LogP6.73
Rot. Bonds9

About 7-iodo-N-(4-morpholin-4-ylphenyl)-5H-pyrrolo[3,2-d]pyrimidin-2-amine;N-[4-[5-methyl-2-(4-morpholin-4-ylanilino)pyrrolo[3,2-d]pyrimidin-7-yl]phenyl]methanesulfonamide

7-iodo-N-(4-morpholin-4-ylphenyl)-5H-pyrrolo[3,2-d]pyrimidin-2-amine;N-[4-[5-methyl-2-(4-morpholin-4-ylanilino)pyrrolo[3,2-d]pyrimidin-7-yl]phenyl]methanesulfonamide (PubChem CID 90020830) has the molecular formula C40H42IN11O4S and a molecular weight of 899.82 g/mol. Its IUPAC name is 7-iodo-N-(4-morpholin-4-ylphenyl)-5H-pyrrolo[3,2-d]pyrimidin-2-amine;N-[4-[5-methyl-2-(4-morpholin-4-ylanilino)pyrrolo[3,2-d]pyrimidin-7-yl]phenyl]methanesulfonamide.

Molecular Properties

Compound Name7-iodo-N-(4-morpholin-4-ylphenyl)-5H-pyrrolo[3,2-d]pyrimidin-2-amine;N-[4-[5-methyl-2-(4-morpholin-4-ylanilino)pyrrolo[3,2-d]pyrimidin-7-yl]phenyl]methanesulfonamide
PubChem CID90020830
Molecular FormulaC40H42IN11O4S
Molecular Weight899.82 g/mol
Exact Mass899.22
IUPAC Name7-iodo-N-(4-morpholin-4-ylphenyl)-5H-pyrrolo[3,2-d]pyrimidin-2-amine;N-[4-[5-methyl-2-(4-morpholin-4-ylanilino)pyrrolo[3,2-d]pyrimidin-7-yl]phenyl]methanesulfonamide
SMILESCn1cc(-c2ccc(NS(C)(=O)=O)cc2)c2nc(Nc3ccc(N4CCOCC4)cc3)ncc21.Ic1c[nH]c2cnc(Nc3ccc(N4CCOCC4)cc3)nc12
InChIInChI=1S/C24H26N6O3S.C16H16IN5O/c1-29-16-21(17-3-5-19(6-4-17)28-34(2,31)32)23-22(29)15-25-24(27-23)26-18-7-9-20(10-8-18)30-11-13-33-14-12-30;17-13-9-18-14-10-19-16(21-15(13)14)20-11-1-3-12(4-2-11)22-5-7-23-8-6-22/h3-10,15-16,28H,11-14H2,1-2H3,(H,25,26,27);1-4,9-10,18H,5-8H2,(H,19,20,21)
InChIKeyUBUTZDFIJNBAPO-UHFFFAOYSA-N
XLogP6.73
TPSA167.45 Ų
H-Bond Donors4
H-Bond Acceptors13
Rotatable Bonds9
Heavy Atoms57
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500899.82
LogP ≤ 56.73
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Analyze 7-iodo-N-(4-morpholin-4-ylphenyl)-5H-pyrrolo[3,2-d]pyrimidin-2-amine;N-[4-[5-methyl-2-(4-morpholin-4-ylanilino)pyrrolo[3,2-d]pyrimidin-7-yl]phenyl]methanesulfonamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7-iodo-N-(4-morpholin-4-ylphenyl)-5H-pyrrolo[3,2-d]pyrimidin-2-amine;N-[4-[5-methyl-2-(4-morpholin-4-ylanilino)pyrrolo[3,2-d]pyrimidin-7-yl]phenyl]methanesulfonamide?
The IUPAC name of 7-iodo-N-(4-morpholin-4-ylphenyl)-5H-pyrrolo[3,2-d]pyrimidin-2-amine;N-[4-[5-methyl-2-(4-morpholin-4-ylanilino)pyrrolo[3,2-d]pyrimidin-7-yl]phenyl]methanesulfonamide (CID 90020830) is 7-iodo-N-(4-morpholin-4-ylphenyl)-5H-pyrrolo[3,2-d]pyrimidin-2-amine;N-[4-[5-methyl-2-(4-morpholin-4-ylanilino)pyrrolo[3,2-d]pyrimidin-7-yl]phenyl]methanesulfonamide.
What is the SMILES notation for 7-iodo-N-(4-morpholin-4-ylphenyl)-5H-pyrrolo[3,2-d]pyrimidin-2-amine;N-[4-[5-methyl-2-(4-morpholin-4-ylanilino)pyrrolo[3,2-d]pyrimidin-7-yl]phenyl]methanesulfonamide?
The canonical SMILES for 7-iodo-N-(4-morpholin-4-ylphenyl)-5H-pyrrolo[3,2-d]pyrimidin-2-amine;N-[4-[5-methyl-2-(4-morpholin-4-ylanilino)pyrrolo[3,2-d]pyrimidin-7-yl]phenyl]methanesulfonamide is Cn1cc(-c2ccc(NS(C)(=O)=O)cc2)c2nc(Nc3ccc(N4CCOCC4)cc3)ncc21.Ic1c[nH]c2cnc(Nc3ccc(N4CCOCC4)cc3)nc12.
What is the InChIKey of 7-iodo-N-(4-morpholin-4-ylphenyl)-5H-pyrrolo[3,2-d]pyrimidin-2-amine;N-[4-[5-methyl-2-(4-morpholin-4-ylanilino)pyrrolo[3,2-d]pyrimidin-7-yl]phenyl]methanesulfonamide?
The InChIKey is UBUTZDFIJNBAPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N6O3S.C16H16IN5O/c1-29-16-21(17-3-5-19(6-4-17)28-34(2,31)32)23-22(29)15-25-24(27-23)26-18-7-9-20(10-8-18)30-11-13-33-14-12-30;17-13-9-18-14-10-19-16(21-15(13)14)20-11-1-3-12(4-2-11)22-5-7-23-8-6-22/h3-10,15-16,28H,11-14H2,1-2H3,(H,25,26,27);1-4,9-10,18H,5-8H2,(H,19,20,21).
What are the key properties of 7-iodo-N-(4-morpholin-4-ylphenyl)-5H-pyrrolo[3,2-d]pyrimidin-2-amine;N-[4-[5-methyl-2-(4-morpholin-4-ylanilino)pyrrolo[3,2-d]pyrimidin-7-yl]phenyl]methanesulfonamide?
7-iodo-N-(4-morpholin-4-ylphenyl)-5H-pyrrolo[3,2-d]pyrimidin-2-amine;N-[4-[5-methyl-2-(4-morpholin-4-ylanilino)pyrrolo[3,2-d]pyrimidin-7-yl]phenyl]methanesulfonamide has a molecular weight of 899.82 g/mol, XLogP of 6.73, 9 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 7-iodo-N-(4-morpholin-4-ylphenyl)-5H-pyrrolo[3,2-d]pyrimidin-2-amine;N-[4-[5-methyl-2-(4-morpholin-4-ylanilino)pyrrolo[3,2-d]pyrimidin-7-yl]phenyl]methanesulfonamide is sourced from PubChem (CID 90020830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).