2-N-[4-methyl-5-(3-methyl-1,2-oxazol-5-yl)-2-propan-2-yloxyphenyl]-4-N-(2-propan-2-ylsulfonylphenyl)-7H-pyrrolo[2,3-d]pyrimidin-1-ium-2,4-diamine

C29H33N6O4S+ — CID 123473696

IUPAC2-N-[4-methyl-5-(3-methyl-1,2-oxazol-5-yl)-2-propan-2-yloxyphenyl]-4-N-(2-propan-2-ylsulfonylphenyl)-7H-pyrrolo[2,3-d]pyrimidin-1-ium-2,4-diamine
SMILESCc1cc(-c2cc(Nc3nc(Nc4ccccc4S(=O)(=O)C(C)C)c4cc[nH]c4[nH+]3)c(OC(C)C)cc2C)on1
InChIInChI=1S/C29H32N6O4S/c1-16(2)38-25-13-18(5)21(24-14-19(6)35-39-24)15-23(25)32-29-33-27-20(11-12-30-27)28(34-29)31-22-9-7-8-10-26(22)40(36,37)17(3)4/h7-17H,1-6H3,(H3,30,31,32,33,34)/p+1
InChIKeyBBXVGFFTJQTOKP-UHFFFAOYSA-O
MW561.69 g/mol
LogP6.11
Rot. Bonds9

About 2-N-[4-methyl-5-(3-methyl-1,2-oxazol-5-yl)-2-propan-2-yloxyphenyl]-4-N-(2-propan-2-ylsulfonylphenyl)-7H-pyrrolo[2,3-d]pyrimidin-1-ium-2,4-diamine

2-N-[4-methyl-5-(3-methyl-1,2-oxazol-5-yl)-2-propan-2-yloxyphenyl]-4-N-(2-propan-2-ylsulfonylphenyl)-7H-pyrrolo[2,3-d]pyrimidin-1-ium-2,4-diamine (PubChem CID 123473696) has the molecular formula C29H33N6O4S+ and a molecular weight of 561.69 g/mol. Its IUPAC name is 2-N-[4-methyl-5-(3-methyl-1,2-oxazol-5-yl)-2-propan-2-yloxyphenyl]-4-N-(2-propan-2-ylsulfonylphenyl)-7H-pyrrolo[2,3-d]pyrimidin-1-ium-2,4-diamine.

Molecular Properties

Compound Name2-N-[4-methyl-5-(3-methyl-1,2-oxazol-5-yl)-2-propan-2-yloxyphenyl]-4-N-(2-propan-2-ylsulfonylphenyl)-7H-pyrrolo[2,3-d]pyrimidin-1-ium-2,4-diamine
PubChem CID123473696
Molecular FormulaC29H33N6O4S+
Molecular Weight561.69 g/mol
Exact Mass561.23
IUPAC Name2-N-[4-methyl-5-(3-methyl-1,2-oxazol-5-yl)-2-propan-2-yloxyphenyl]-4-N-(2-propan-2-ylsulfonylphenyl)-7H-pyrrolo[2,3-d]pyrimidin-1-ium-2,4-diamine
SMILESCc1cc(-c2cc(Nc3nc(Nc4ccccc4S(=O)(=O)C(C)C)c4cc[nH]c4[nH+]3)c(OC(C)C)cc2C)on1
InChIInChI=1S/C29H32N6O4S/c1-16(2)38-25-13-18(5)21(24-14-19(6)35-39-24)15-23(25)32-29-33-27-20(11-12-30-27)28(34-29)31-22-9-7-8-10-26(22)40(36,37)17(3)4/h7-17H,1-6H3,(H3,30,31,32,33,34)/p+1
InChIKeyBBXVGFFTJQTOKP-UHFFFAOYSA-O
XLogP6.11
TPSA136.28 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500561.69
LogP ≤ 56.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 2-N-[4-methyl-5-(3-methyl-1,2-oxazol-5-yl)-2-propan-2-yloxyphenyl]-4-N-(2-propan-2-ylsulfonylphenyl)-7H-pyrrolo[2,3-d]pyrimidin-1-ium-2,4-diamine with MolForge

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Related Compounds

2-[[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-N,N-dimethylbenzenesulfonamide
CID 168870213
2-piperidin-4-yl-5-propan-2-yloxy-6-[[4-(2-propan-2-ylsulfonylanilino)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3H-isoindol-1-one
CID 25159364
3-[4-[2-methyl-5-propan-2-yloxy-4-[[4-(2-propan-2-ylsulfonylanilino)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]phenyl]piperidin-1-yl]propanamide
CID 25160930
2-N-[4-methyl-5-(3-methyl-1,2-oxazol-5-yl)-2-propan-2-yloxyphenyl]-4-N-(2-propan-2-ylsulfonylphenyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine
CID 25161306
2-N-[5-(3-methyl-1,2-oxazol-5-yl)-2-propan-2-yloxyphenyl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrazolo[1,5-a][1,3,5]triazine-2,4-diamine
CID 44476447
3-[[2-[2-methoxy-5-methyl-4-[1-(2-methylsulfonylethyl)piperidin-4-yl]anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]thiophene-2-carboxamide
CID 45380815
[5-[5-[[5-Chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-2-methyl-4-propan-2-yloxyphenyl]-1,2-oxazol-3-yl]-(4-ethylpiperazin-1-yl)methanone
CID 59764371
2-[[5-chloro-2-[4-methyl-5-(3-methyl-1,2-oxazol-5-yl)-2-propan-2-yloxyanilino]pyrimidin-4-yl]amino]-N,N-dimethylbenzenesulfonamide
CID 59764391
5-[5-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-2-methyl-4-propan-2-yloxyphenyl]-N-methoxy-1,2-oxazole-3-carboxamide
CID 59764408
2-N-[5-[3-(diethylaminomethyl)-1,2-oxazol-5-yl]-4-methyl-2-propan-2-yloxyphenyl]-5-methyl-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine
CID 59764413
[5-[2-Methyl-5-[[5-methyl-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-4-propan-2-yloxyphenyl]-1,2-oxazol-3-yl]methanol
CID 59764424
5-[5-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-2-methyl-4-propan-2-yloxyphenyl]-N-(2-morpholin-4-ylethyl)-1,2-oxazole-3-carboxamide
CID 59764427

Frequently Asked Questions

What is the IUPAC name of 2-N-[4-methyl-5-(3-methyl-1,2-oxazol-5-yl)-2-propan-2-yloxyphenyl]-4-N-(2-propan-2-ylsulfonylphenyl)-7H-pyrrolo[2,3-d]pyrimidin-1-ium-2,4-diamine?
The IUPAC name of 2-N-[4-methyl-5-(3-methyl-1,2-oxazol-5-yl)-2-propan-2-yloxyphenyl]-4-N-(2-propan-2-ylsulfonylphenyl)-7H-pyrrolo[2,3-d]pyrimidin-1-ium-2,4-diamine (CID 123473696) is 2-N-[4-methyl-5-(3-methyl-1,2-oxazol-5-yl)-2-propan-2-yloxyphenyl]-4-N-(2-propan-2-ylsulfonylphenyl)-7H-pyrrolo[2,3-d]pyrimidin-1-ium-2,4-diamine.
What is the SMILES notation for 2-N-[4-methyl-5-(3-methyl-1,2-oxazol-5-yl)-2-propan-2-yloxyphenyl]-4-N-(2-propan-2-ylsulfonylphenyl)-7H-pyrrolo[2,3-d]pyrimidin-1-ium-2,4-diamine?
The canonical SMILES for 2-N-[4-methyl-5-(3-methyl-1,2-oxazol-5-yl)-2-propan-2-yloxyphenyl]-4-N-(2-propan-2-ylsulfonylphenyl)-7H-pyrrolo[2,3-d]pyrimidin-1-ium-2,4-diamine is Cc1cc(-c2cc(Nc3nc(Nc4ccccc4S(=O)(=O)C(C)C)c4cc[nH]c4[nH+]3)c(OC(C)C)cc2C)on1.
What is the InChIKey of 2-N-[4-methyl-5-(3-methyl-1,2-oxazol-5-yl)-2-propan-2-yloxyphenyl]-4-N-(2-propan-2-ylsulfonylphenyl)-7H-pyrrolo[2,3-d]pyrimidin-1-ium-2,4-diamine?
The InChIKey is BBXVGFFTJQTOKP-UHFFFAOYSA-O. The full InChI is InChI=1S/C29H32N6O4S/c1-16(2)38-25-13-18(5)21(24-14-19(6)35-39-24)15-23(25)32-29-33-27-20(11-12-30-27)28(34-29)31-22-9-7-8-10-26(22)40(36,37)17(3)4/h7-17H,1-6H3,(H3,30,31,32,33,34)/p+1.
What are the key properties of 2-N-[4-methyl-5-(3-methyl-1,2-oxazol-5-yl)-2-propan-2-yloxyphenyl]-4-N-(2-propan-2-ylsulfonylphenyl)-7H-pyrrolo[2,3-d]pyrimidin-1-ium-2,4-diamine?
2-N-[4-methyl-5-(3-methyl-1,2-oxazol-5-yl)-2-propan-2-yloxyphenyl]-4-N-(2-propan-2-ylsulfonylphenyl)-7H-pyrrolo[2,3-d]pyrimidin-1-ium-2,4-diamine has a molecular weight of 561.69 g/mol, XLogP of 6.11, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-[4-methyl-5-(3-methyl-1,2-oxazol-5-yl)-2-propan-2-yloxyphenyl]-4-N-(2-propan-2-ylsulfonylphenyl)-7H-pyrrolo[2,3-d]pyrimidin-1-ium-2,4-diamine is sourced from PubChem (CID 123473696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).