1-[3-methoxy-4-[[5-methyl-4-[(6-methylsulfanylcyclohexa-1,3-dien-1-yl)methylamino]pyrrolo[3,2-d]pyrimidin-2-yl]amino]phenyl]piperidin-4-ol

C27H34N6O2S — CID 163785259

IUPAC1-[3-methoxy-4-[[5-methyl-4-[(6-methylsulfanylcyclohexa-1,3-dien-1-yl)methylamino]pyrrolo[3,2-d]pyrimidin-2-yl]amino]phenyl]piperidin-4-ol
SMILESCOc1cc(N2CCC(O)CC2)ccc1Nc1nc(NCC2=CC=CCC2SC)c2c(ccn2C)n1
InChIInChI=1S/C27H34N6O2S/c1-32-13-12-22-25(32)26(28-17-18-6-4-5-7-24(18)36-3)31-27(30-22)29-21-9-8-19(16-23(21)35-2)33-14-10-20(34)11-15-33/h4-6,8-9,12-13,16,20,24,34H,7,10-11,14-15,17H2,1-3H3,(H2,28,29,30,31)
InChIKeyMRZNKMWOBZQVOH-UHFFFAOYSA-N
MW506.68 g/mol
LogP4.71
Rot. Bonds8

About 1-[3-methoxy-4-[[5-methyl-4-[(6-methylsulfanylcyclohexa-1,3-dien-1-yl)methylamino]pyrrolo[3,2-d]pyrimidin-2-yl]amino]phenyl]piperidin-4-ol

1-[3-methoxy-4-[[5-methyl-4-[(6-methylsulfanylcyclohexa-1,3-dien-1-yl)methylamino]pyrrolo[3,2-d]pyrimidin-2-yl]amino]phenyl]piperidin-4-ol (PubChem CID 163785259) has the molecular formula C27H34N6O2S and a molecular weight of 506.68 g/mol. Its IUPAC name is 1-[3-methoxy-4-[[5-methyl-4-[(6-methylsulfanylcyclohexa-1,3-dien-1-yl)methylamino]pyrrolo[3,2-d]pyrimidin-2-yl]amino]phenyl]piperidin-4-ol.

Molecular Properties

Compound Name1-[3-methoxy-4-[[5-methyl-4-[(6-methylsulfanylcyclohexa-1,3-dien-1-yl)methylamino]pyrrolo[3,2-d]pyrimidin-2-yl]amino]phenyl]piperidin-4-ol
PubChem CID163785259
Molecular FormulaC27H34N6O2S
Molecular Weight506.68 g/mol
Exact Mass506.25
IUPAC Name1-[3-methoxy-4-[[5-methyl-4-[(6-methylsulfanylcyclohexa-1,3-dien-1-yl)methylamino]pyrrolo[3,2-d]pyrimidin-2-yl]amino]phenyl]piperidin-4-ol
SMILESCOc1cc(N2CCC(O)CC2)ccc1Nc1nc(NCC2=CC=CCC2SC)c2c(ccn2C)n1
InChIInChI=1S/C27H34N6O2S/c1-32-13-12-22-25(32)26(28-17-18-6-4-5-7-24(18)36-3)31-27(30-22)29-21-9-8-19(16-23(21)35-2)33-14-10-20(34)11-15-33/h4-6,8-9,12-13,16,20,24,34H,7,10-11,14-15,17H2,1-3H3,(H2,28,29,30,31)
InChIKeyMRZNKMWOBZQVOH-UHFFFAOYSA-N
XLogP4.71
TPSA87.47 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.68
LogP ≤ 54.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze 1-[3-methoxy-4-[[5-methyl-4-[(6-methylsulfanylcyclohexa-1,3-dien-1-yl)methylamino]pyrrolo[3,2-d]pyrimidin-2-yl]amino]phenyl]piperidin-4-ol with MolForge

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Related Compounds

2-N-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-5-methyl-4-N-[(2-propan-2-ylsulfonylphenyl)methyl]pyrrolo[3,2-d]pyrimidine-2,4-diamine
CID 134303315
4-N-(2-dimethylphosphorylphenyl)-2-N-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-5-methylpyrrolo[3,2-d]pyrimidine-2,4-diamine
CID 134303331
2-N-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-4-N-[(2-methylsulfanylphenyl)methyl]-5H-pyrrolo[3,2-d]pyrimidine-2,4-diamine
CID 140936199
1-[4-[[5-methyl-4-[(2-methylsulfonylphenyl)methylamino]pyrrolo[3,2-d]pyrimidin-2-yl]amino]phenyl]piperidin-4-ol
CID 134303347
methyl 2-[2-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]-5-methylpyrrolo[3,2-d]pyrimidin-4-yl]oxybenzoate
CID 134303365
4-N-cyclopropyl-2-N-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-5H-pyrrolo[3,2-d]pyrimidine-2,4-diamine
CID 140936168
2-N-[2-methoxy-4-(4-methylpiperazin-1-yl)phenyl]-4-N-[2-(methylsulfanylamino)phenyl]thieno[3,2-d]pyrimidine-2,4-diamine
CID 138721309
1-[3-methoxy-4-[[4-(2-methylsulfonylanilino)-1H-pyrazolo[5,4-d]pyrimidin-6-yl]amino]phenyl]piperidin-4-ol
CID 25226480
2-N-[2-methoxy-4-(4-methylpiperazin-1-yl)phenyl]-4-N-(2-methylsulfanylphenyl)thieno[3,2-d]pyrimidine-2,4-diamine
CID 138721124
1-[3-methoxy-4-[[4-(2-propan-2-ylsulfonylanilino)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]phenyl]piperidin-4-ol
CID 118713007
15-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-2,10,14,16-tetrazatetracyclo[8.6.1.03,8.013,17]heptadeca-1(16),3,5,7,11,13(17),14-heptaen-9-one
CID 90431810
4-N-(2-fluorophenyl)-2-N-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]quinazoline-2,4-diamine
CID 59284628

Frequently Asked Questions

What is the IUPAC name of 1-[3-methoxy-4-[[5-methyl-4-[(6-methylsulfanylcyclohexa-1,3-dien-1-yl)methylamino]pyrrolo[3,2-d]pyrimidin-2-yl]amino]phenyl]piperidin-4-ol?
The IUPAC name of 1-[3-methoxy-4-[[5-methyl-4-[(6-methylsulfanylcyclohexa-1,3-dien-1-yl)methylamino]pyrrolo[3,2-d]pyrimidin-2-yl]amino]phenyl]piperidin-4-ol (CID 163785259) is 1-[3-methoxy-4-[[5-methyl-4-[(6-methylsulfanylcyclohexa-1,3-dien-1-yl)methylamino]pyrrolo[3,2-d]pyrimidin-2-yl]amino]phenyl]piperidin-4-ol.
What is the SMILES notation for 1-[3-methoxy-4-[[5-methyl-4-[(6-methylsulfanylcyclohexa-1,3-dien-1-yl)methylamino]pyrrolo[3,2-d]pyrimidin-2-yl]amino]phenyl]piperidin-4-ol?
The canonical SMILES for 1-[3-methoxy-4-[[5-methyl-4-[(6-methylsulfanylcyclohexa-1,3-dien-1-yl)methylamino]pyrrolo[3,2-d]pyrimidin-2-yl]amino]phenyl]piperidin-4-ol is COc1cc(N2CCC(O)CC2)ccc1Nc1nc(NCC2=CC=CCC2SC)c2c(ccn2C)n1.
What is the InChIKey of 1-[3-methoxy-4-[[5-methyl-4-[(6-methylsulfanylcyclohexa-1,3-dien-1-yl)methylamino]pyrrolo[3,2-d]pyrimidin-2-yl]amino]phenyl]piperidin-4-ol?
The InChIKey is MRZNKMWOBZQVOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34N6O2S/c1-32-13-12-22-25(32)26(28-17-18-6-4-5-7-24(18)36-3)31-27(30-22)29-21-9-8-19(16-23(21)35-2)33-14-10-20(34)11-15-33/h4-6,8-9,12-13,16,20,24,34H,7,10-11,14-15,17H2,1-3H3,(H2,28,29,30,31).
What are the key properties of 1-[3-methoxy-4-[[5-methyl-4-[(6-methylsulfanylcyclohexa-1,3-dien-1-yl)methylamino]pyrrolo[3,2-d]pyrimidin-2-yl]amino]phenyl]piperidin-4-ol?
1-[3-methoxy-4-[[5-methyl-4-[(6-methylsulfanylcyclohexa-1,3-dien-1-yl)methylamino]pyrrolo[3,2-d]pyrimidin-2-yl]amino]phenyl]piperidin-4-ol has a molecular weight of 506.68 g/mol, XLogP of 4.71, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-methoxy-4-[[5-methyl-4-[(6-methylsulfanylcyclohexa-1,3-dien-1-yl)methylamino]pyrrolo[3,2-d]pyrimidin-2-yl]amino]phenyl]piperidin-4-ol is sourced from PubChem (CID 163785259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).