(2S)-N-(1,3-benzodioxol-5-ylmethyl)-2-(6-methyl-1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylpropanamide

C23H21N5O3S — CID 2100867

IUPAC(2S)-N-(1,3-benzodioxol-5-ylmethyl)-2-(6-methyl-1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylpropanamide
SMILESCc1nc(S[C@@H](C)C(=O)NCc2ccc3c(c2)OCO3)c2cnn(-c3ccccc3)c2n1
InChIInChI=1S/C23H21N5O3S/c1-14(22(29)24-11-16-8-9-19-20(10-16)31-13-30-19)32-23-18-12-25-28(17-6-4-3-5-7-17)21(18)26-15(2)27-23/h3-10,12,14H,11,13H2,1-2H3,(H,24,29)/t14-/m0/s1
InChIKeyFZOQYXCHMHVWGW-AWEZNQCLSA-N
MW447.52 g/mol
LogP3.65
Rot. Bonds6

About (2S)-N-(1,3-benzodioxol-5-ylmethyl)-2-(6-methyl-1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylpropanamide

(2S)-N-(1,3-benzodioxol-5-ylmethyl)-2-(6-methyl-1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylpropanamide (PubChem CID 2100867) has the molecular formula C23H21N5O3S and a molecular weight of 447.52 g/mol. Its IUPAC name is (2S)-N-(1,3-benzodioxol-5-ylmethyl)-2-(6-methyl-1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylpropanamide.

Molecular Properties

Compound Name(2S)-N-(1,3-benzodioxol-5-ylmethyl)-2-(6-methyl-1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylpropanamide
PubChem CID2100867
Molecular FormulaC23H21N5O3S
Molecular Weight447.52 g/mol
Exact Mass447.14
IUPAC Name(2S)-N-(1,3-benzodioxol-5-ylmethyl)-2-(6-methyl-1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylpropanamide
SMILESCc1nc(S[C@@H](C)C(=O)NCc2ccc3c(c2)OCO3)c2cnn(-c3ccccc3)c2n1
InChIInChI=1S/C23H21N5O3S/c1-14(22(29)24-11-16-8-9-19-20(10-16)31-13-30-19)32-23-18-12-25-28(17-6-4-3-5-7-17)21(18)26-15(2)27-23/h3-10,12,14H,11,13H2,1-2H3,(H,24,29)/t14-/m0/s1
InChIKeyFZOQYXCHMHVWGW-AWEZNQCLSA-N
XLogP3.65
TPSA91.16 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.52
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

(2S)-N-(1,3-benzodioxol-5-ylmethyl)-2-(2-methylquinazolin-4-yl)sulfanylpropanamide
CID 7144873
(2S)-N-(1,3-benzodioxol-5-ylmethyl)-2-(1-phenyltetrazol-5-yl)sulfanylpropanamide
CID 2627585
N-(1,3-benzodioxol-5-ylmethyl)-2-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 3955520
N-benzyl-2-(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylpropanamide
CID 3168223
(2S)-N-(1,3-benzodioxol-5-ylmethyl)-2-(4-phenylphthalazin-1-yl)sulfanylpropanamide
CID 41137697
(2R)-N-(1,3-benzodioxol-5-ylmethyl)-2-(6-phenylthieno[2,3-d]pyrimidin-4-yl)sulfanylpropanamide
CID 40862764
(2R)-N-(1,3-benzodioxol-5-ylmethyl)-2-[1-(4-methylphenyl)tetrazol-5-yl]sulfanylpropanamide
CID 2615819
(2R)-N-(1,3-benzodioxol-5-ylmethyl)-2-[(1-phenyl-4,5,6,7-tetrahydrobenzimidazol-2-yl)sulfanyl]propanamide
CID 51640061
N-(1,3-benzodioxol-5-ylmethyl)-2-(4-oxo-3-propan-2-ylquinazolin-2-yl)sulfanylpropanamide
CID 17411916
N-(1,3-benzodioxol-5-ylmethyl)-2-[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide
CID 4566940
N-(1,3-benzodioxol-5-ylmethyl)-2-[3-(3-hydroxypropyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide
CID 4822942
N-(1,3-benzodioxol-5-ylmethyl)-2-(4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanylpropanamide
CID 4814027

Frequently Asked Questions

What is the IUPAC name of (2S)-N-(1,3-benzodioxol-5-ylmethyl)-2-(6-methyl-1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylpropanamide?
The IUPAC name of (2S)-N-(1,3-benzodioxol-5-ylmethyl)-2-(6-methyl-1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylpropanamide (CID 2100867) is (2S)-N-(1,3-benzodioxol-5-ylmethyl)-2-(6-methyl-1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylpropanamide.
What is the SMILES notation for (2S)-N-(1,3-benzodioxol-5-ylmethyl)-2-(6-methyl-1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylpropanamide?
The canonical SMILES for (2S)-N-(1,3-benzodioxol-5-ylmethyl)-2-(6-methyl-1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylpropanamide is Cc1nc(S[C@@H](C)C(=O)NCc2ccc3c(c2)OCO3)c2cnn(-c3ccccc3)c2n1.
What is the InChIKey of (2S)-N-(1,3-benzodioxol-5-ylmethyl)-2-(6-methyl-1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylpropanamide?
The InChIKey is FZOQYXCHMHVWGW-AWEZNQCLSA-N. The full InChI is InChI=1S/C23H21N5O3S/c1-14(22(29)24-11-16-8-9-19-20(10-16)31-13-30-19)32-23-18-12-25-28(17-6-4-3-5-7-17)21(18)26-15(2)27-23/h3-10,12,14H,11,13H2,1-2H3,(H,24,29)/t14-/m0/s1.
What are the key properties of (2S)-N-(1,3-benzodioxol-5-ylmethyl)-2-(6-methyl-1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylpropanamide?
(2S)-N-(1,3-benzodioxol-5-ylmethyl)-2-(6-methyl-1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylpropanamide has a molecular weight of 447.52 g/mol, XLogP of 3.65, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(1,3-benzodioxol-5-ylmethyl)-2-(6-methyl-1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylpropanamide is sourced from PubChem (CID 2100867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).