3-[4-[[4-[4-[(3-hydroxypyrrolidin-1-ium-1-yl)methyl]-3-methylpyrazol-1-yl]pyrimidin-2-yl]amino]phenyl]-5-morpholin-4-ylthieno[3,2-b]pyran-7-one

C30H32N7O4S+ — CID 157069166

IUPAC3-[4-[[4-[4-[(3-hydroxypyrrolidin-1-ium-1-yl)methyl]-3-methylpyrazol-1-yl]pyrimidin-2-yl]amino]phenyl]-5-morpholin-4-ylthieno[3,2-b]pyran-7-one
SMILESCc1nn(-c2ccnc(Nc3ccc(-c4csc5c(=O)cc(N6CCOCC6)oc45)cc3)n2)cc1C[NH+]1CCC(O)C1
InChIInChI=1S/C30H31N7O4S/c1-19-21(15-35-9-7-23(38)17-35)16-37(34-19)26-6-8-31-30(33-26)32-22-4-2-20(3-5-22)24-18-42-29-25(39)14-27(41-28(24)29)36-10-12-40-13-11-36/h2-6,8,14,16,18,23,38H,7,9-13,15,17H2,1H3,(H,31,32,33)/p+1
InChIKeyACFLHDJWYKICMR-UHFFFAOYSA-O
MW586.70 g/mol
LogP2.54
Rot. Bonds7

About 3-[4-[[4-[4-[(3-hydroxypyrrolidin-1-ium-1-yl)methyl]-3-methylpyrazol-1-yl]pyrimidin-2-yl]amino]phenyl]-5-morpholin-4-ylthieno[3,2-b]pyran-7-one

3-[4-[[4-[4-[(3-hydroxypyrrolidin-1-ium-1-yl)methyl]-3-methylpyrazol-1-yl]pyrimidin-2-yl]amino]phenyl]-5-morpholin-4-ylthieno[3,2-b]pyran-7-one (PubChem CID 157069166) has the molecular formula C30H32N7O4S+ and a molecular weight of 586.70 g/mol. Its IUPAC name is 3-[4-[[4-[4-[(3-hydroxypyrrolidin-1-ium-1-yl)methyl]-3-methylpyrazol-1-yl]pyrimidin-2-yl]amino]phenyl]-5-morpholin-4-ylthieno[3,2-b]pyran-7-one.

Molecular Properties

Compound Name3-[4-[[4-[4-[(3-hydroxypyrrolidin-1-ium-1-yl)methyl]-3-methylpyrazol-1-yl]pyrimidin-2-yl]amino]phenyl]-5-morpholin-4-ylthieno[3,2-b]pyran-7-one
PubChem CID157069166
Molecular FormulaC30H32N7O4S+
Molecular Weight586.70 g/mol
Exact Mass586.22
IUPAC Name3-[4-[[4-[4-[(3-hydroxypyrrolidin-1-ium-1-yl)methyl]-3-methylpyrazol-1-yl]pyrimidin-2-yl]amino]phenyl]-5-morpholin-4-ylthieno[3,2-b]pyran-7-one
SMILESCc1nn(-c2ccnc(Nc3ccc(-c4csc5c(=O)cc(N6CCOCC6)oc45)cc3)n2)cc1C[NH+]1CCC(O)C1
InChIInChI=1S/C30H31N7O4S/c1-19-21(15-35-9-7-23(38)17-35)16-37(34-19)26-6-8-31-30(33-26)32-22-4-2-20(3-5-22)24-18-42-29-25(39)14-27(41-28(24)29)36-10-12-40-13-11-36/h2-6,8,14,16,18,23,38H,7,9-13,15,17H2,1H3,(H,31,32,33)/p+1
InChIKeyACFLHDJWYKICMR-UHFFFAOYSA-O
XLogP2.54
TPSA122.98 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500586.70
LogP ≤ 52.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Analyze 3-[4-[[4-[4-[(3-hydroxypyrrolidin-1-ium-1-yl)methyl]-3-methylpyrazol-1-yl]pyrimidin-2-yl]amino]phenyl]-5-morpholin-4-ylthieno[3,2-b]pyran-7-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[4-[[4-[3-methyl-4-(3-methylsulfonylpropyl)pyrazol-1-yl]pyrimidin-2-yl]amino]phenyl]-5-morpholin-4-ylthieno[3,2-b]pyran-7-one
CID 167634489
5-morpholin-4-yl-3-[4-[(4-morpholin-4-ylpyrimidin-2-yl)amino]phenyl]thieno[3,2-b]pyran-7-one
CID 158740173
3-methyl-N-[2-[4-(5-morpholin-4-yl-7-oxothieno[3,2-b]pyran-3-yl)anilino]pyrimidin-4-yl]butanamide
CID 158638225
2-[[2-[4-(5-morpholin-4-yl-7-oxothieno[3,2-b]pyran-3-yl)anilino]pyrimidin-4-yl]amino]acetamide
CID 146656493
2-[[2-[4-(5-morpholin-4-yl-7-oxothieno[3,2-b]pyran-3-yl)anilino]pyrimidin-4-yl]amino]acetate
CID 157160803
3-[4-[[4-[2-hydroxyethyl(propyl)amino]pyrimidin-2-yl]amino]phenyl]-5-morpholin-4-ylthieno[3,2-b]pyran-7-one
CID 167596376
ethane;5-morpholin-4-yl-3-phenylthieno[3,2-b]pyran-7-one
CID 143839150
N-hydroxy-4-(5-morpholin-4-yl-7-oxothieno[3,2-b]pyran-3-yl)benzamide
CID 118547301
(3R)-1-[[1-(2-anilinopyrimidin-4-yl)-3-methylpyrazol-4-yl]methyl]pyrrolidin-3-ol
CID 122192139
7-cyclopentyl-2-[3-(5-morpholin-4-yl-7-oxothieno[3,2-b]pyran-3-yl)anilino]pyrrolo[2,3-d]pyrimidine-6-carbaldehyde
CID 135275912
2-[4-[[4-[4-[(3-hydroxyazetidin-1-yl)methyl]-3-methylpyrazol-1-yl]pyrimidin-2-yl]amino]-2,6-dimethylphenoxy]-2-morpholin-4-ylacetaldehyde
CID 123231285
5-morpholin-4-yl-3-(1H-pyrazol-5-yl)thieno[3,2-b]pyran-7-one
CID 118547303

Frequently Asked Questions

What is the IUPAC name of 3-[4-[[4-[4-[(3-hydroxypyrrolidin-1-ium-1-yl)methyl]-3-methylpyrazol-1-yl]pyrimidin-2-yl]amino]phenyl]-5-morpholin-4-ylthieno[3,2-b]pyran-7-one?
The IUPAC name of 3-[4-[[4-[4-[(3-hydroxypyrrolidin-1-ium-1-yl)methyl]-3-methylpyrazol-1-yl]pyrimidin-2-yl]amino]phenyl]-5-morpholin-4-ylthieno[3,2-b]pyran-7-one (CID 157069166) is 3-[4-[[4-[4-[(3-hydroxypyrrolidin-1-ium-1-yl)methyl]-3-methylpyrazol-1-yl]pyrimidin-2-yl]amino]phenyl]-5-morpholin-4-ylthieno[3,2-b]pyran-7-one.
What is the SMILES notation for 3-[4-[[4-[4-[(3-hydroxypyrrolidin-1-ium-1-yl)methyl]-3-methylpyrazol-1-yl]pyrimidin-2-yl]amino]phenyl]-5-morpholin-4-ylthieno[3,2-b]pyran-7-one?
The canonical SMILES for 3-[4-[[4-[4-[(3-hydroxypyrrolidin-1-ium-1-yl)methyl]-3-methylpyrazol-1-yl]pyrimidin-2-yl]amino]phenyl]-5-morpholin-4-ylthieno[3,2-b]pyran-7-one is Cc1nn(-c2ccnc(Nc3ccc(-c4csc5c(=O)cc(N6CCOCC6)oc45)cc3)n2)cc1C[NH+]1CCC(O)C1.
What is the InChIKey of 3-[4-[[4-[4-[(3-hydroxypyrrolidin-1-ium-1-yl)methyl]-3-methylpyrazol-1-yl]pyrimidin-2-yl]amino]phenyl]-5-morpholin-4-ylthieno[3,2-b]pyran-7-one?
The InChIKey is ACFLHDJWYKICMR-UHFFFAOYSA-O. The full InChI is InChI=1S/C30H31N7O4S/c1-19-21(15-35-9-7-23(38)17-35)16-37(34-19)26-6-8-31-30(33-26)32-22-4-2-20(3-5-22)24-18-42-29-25(39)14-27(41-28(24)29)36-10-12-40-13-11-36/h2-6,8,14,16,18,23,38H,7,9-13,15,17H2,1H3,(H,31,32,33)/p+1.
What are the key properties of 3-[4-[[4-[4-[(3-hydroxypyrrolidin-1-ium-1-yl)methyl]-3-methylpyrazol-1-yl]pyrimidin-2-yl]amino]phenyl]-5-morpholin-4-ylthieno[3,2-b]pyran-7-one?
3-[4-[[4-[4-[(3-hydroxypyrrolidin-1-ium-1-yl)methyl]-3-methylpyrazol-1-yl]pyrimidin-2-yl]amino]phenyl]-5-morpholin-4-ylthieno[3,2-b]pyran-7-one has a molecular weight of 586.70 g/mol, XLogP of 2.54, 7 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[[4-[4-[(3-hydroxypyrrolidin-1-ium-1-yl)methyl]-3-methylpyrazol-1-yl]pyrimidin-2-yl]amino]phenyl]-5-morpholin-4-ylthieno[3,2-b]pyran-7-one is sourced from PubChem (CID 157069166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).