5-[8-amino-6-(3-methylpyrazolidin-4-yl)imidazo[1,2-a]pyrazin-3-yl]-2-[(1S)-1-cyclopropylethyl]-7-methylsulfonyl-3H-isoindol-1-one

C24H29N7O3S — CID 162533443

IUPAC5-[8-amino-6-(3-methylpyrazolidin-4-yl)imidazo[1,2-a]pyrazin-3-yl]-2-[(1S)-1-cyclopropylethyl]-7-methylsulfonyl-3H-isoindol-1-one
SMILESCC1NNCC1c1cn2c(-c3cc4c(c(S(C)(=O)=O)c3)C(=O)N([C@@H](C)C3CC3)C4)cnc2c(N)n1
InChIInChI=1S/C24H29N7O3S/c1-12-17(8-27-29-12)18-11-31-19(9-26-23(31)22(25)28-18)15-6-16-10-30(13(2)14-4-5-14)24(32)21(16)20(7-15)35(3,33)34/h6-7,9,11-14,17,27,29H,4-5,8,10H2,1-3H3,(H2,25,28)/t12?,13-,17?/m0/s1
InChIKeySNCWBRBPPZRBLY-JZLYGMAVSA-N
MW495.61 g/mol
LogP1.72
Rot. Bonds5

About 5-[8-amino-6-(3-methylpyrazolidin-4-yl)imidazo[1,2-a]pyrazin-3-yl]-2-[(1S)-1-cyclopropylethyl]-7-methylsulfonyl-3H-isoindol-1-one

5-[8-amino-6-(3-methylpyrazolidin-4-yl)imidazo[1,2-a]pyrazin-3-yl]-2-[(1S)-1-cyclopropylethyl]-7-methylsulfonyl-3H-isoindol-1-one (PubChem CID 162533443) has the molecular formula C24H29N7O3S and a molecular weight of 495.61 g/mol. Its IUPAC name is 5-[8-amino-6-(3-methylpyrazolidin-4-yl)imidazo[1,2-a]pyrazin-3-yl]-2-[(1S)-1-cyclopropylethyl]-7-methylsulfonyl-3H-isoindol-1-one.

Molecular Properties

Compound Name5-[8-amino-6-(3-methylpyrazolidin-4-yl)imidazo[1,2-a]pyrazin-3-yl]-2-[(1S)-1-cyclopropylethyl]-7-methylsulfonyl-3H-isoindol-1-one
PubChem CID162533443
Molecular FormulaC24H29N7O3S
Molecular Weight495.61 g/mol
Exact Mass495.21
IUPAC Name5-[8-amino-6-(3-methylpyrazolidin-4-yl)imidazo[1,2-a]pyrazin-3-yl]-2-[(1S)-1-cyclopropylethyl]-7-methylsulfonyl-3H-isoindol-1-one
SMILESCC1NNCC1c1cn2c(-c3cc4c(c(S(C)(=O)=O)c3)C(=O)N([C@@H](C)C3CC3)C4)cnc2c(N)n1
InChIInChI=1S/C24H29N7O3S/c1-12-17(8-27-29-12)18-11-31-19(9-26-23(31)22(25)28-18)15-6-16-10-30(13(2)14-4-5-14)24(32)21(16)20(7-15)35(3,33)34/h6-7,9,11-14,17,27,29H,4-5,8,10H2,1-3H3,(H2,25,28)/t12?,13-,17?/m0/s1
InChIKeySNCWBRBPPZRBLY-JZLYGMAVSA-N
XLogP1.72
TPSA134.72 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.61
LogP ≤ 51.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze 5-[8-amino-6-(3-methylpyrazolidin-4-yl)imidazo[1,2-a]pyrazin-3-yl]-2-[(1S)-1-cyclopropylethyl]-7-methylsulfonyl-3H-isoindol-1-one with MolForge

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Related Compounds

US11396502, Example 12
CID 146546264
2-amino-N-cyclopropyl-5-[2-[(1S)-1-cyclopropylethyl]-1-oxo-7-propan-2-ylsulfonyl-3H-isoindol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 155383508
2-amino-N-cyclopropyl-5-[2-[(1S)-1-cyclopropylethyl]-7-methylsulfonyl-1-oxo-3H-isoindol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 155383829
2-amino-N-cyclopropyl-5-[2-[(1S)-1-cyclopropylethyl]-7-ethylsulfonyl-1-oxo-3H-isoindol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 155383842
2-amino-N-cyclopropyl-5-[2-[(1S)-1-cyclopropylethyl]-7-cyclopropylsulfonyl-1-oxo-3H-isoindol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 168277245
US11078204, Ex. No. 2
CID 146544790
US11078204, Ex. No. 3
CID 146544891
US11396502, Example 7d
CID 146546201
US11078204, Ex. No. 29d
CID 162533442
US11396502, Example 7g
CID 165414701
US11078204, Ex. No. 43
CID 146544774
US10138241, Example 20
CID 134328438

Frequently Asked Questions

What is the IUPAC name of 5-[8-amino-6-(3-methylpyrazolidin-4-yl)imidazo[1,2-a]pyrazin-3-yl]-2-[(1S)-1-cyclopropylethyl]-7-methylsulfonyl-3H-isoindol-1-one?
The IUPAC name of 5-[8-amino-6-(3-methylpyrazolidin-4-yl)imidazo[1,2-a]pyrazin-3-yl]-2-[(1S)-1-cyclopropylethyl]-7-methylsulfonyl-3H-isoindol-1-one (CID 162533443) is 5-[8-amino-6-(3-methylpyrazolidin-4-yl)imidazo[1,2-a]pyrazin-3-yl]-2-[(1S)-1-cyclopropylethyl]-7-methylsulfonyl-3H-isoindol-1-one.
What is the SMILES notation for 5-[8-amino-6-(3-methylpyrazolidin-4-yl)imidazo[1,2-a]pyrazin-3-yl]-2-[(1S)-1-cyclopropylethyl]-7-methylsulfonyl-3H-isoindol-1-one?
The canonical SMILES for 5-[8-amino-6-(3-methylpyrazolidin-4-yl)imidazo[1,2-a]pyrazin-3-yl]-2-[(1S)-1-cyclopropylethyl]-7-methylsulfonyl-3H-isoindol-1-one is CC1NNCC1c1cn2c(-c3cc4c(c(S(C)(=O)=O)c3)C(=O)N([C@@H](C)C3CC3)C4)cnc2c(N)n1.
What is the InChIKey of 5-[8-amino-6-(3-methylpyrazolidin-4-yl)imidazo[1,2-a]pyrazin-3-yl]-2-[(1S)-1-cyclopropylethyl]-7-methylsulfonyl-3H-isoindol-1-one?
The InChIKey is SNCWBRBPPZRBLY-JZLYGMAVSA-N. The full InChI is InChI=1S/C24H29N7O3S/c1-12-17(8-27-29-12)18-11-31-19(9-26-23(31)22(25)28-18)15-6-16-10-30(13(2)14-4-5-14)24(32)21(16)20(7-15)35(3,33)34/h6-7,9,11-14,17,27,29H,4-5,8,10H2,1-3H3,(H2,25,28)/t12?,13-,17?/m0/s1.
What are the key properties of 5-[8-amino-6-(3-methylpyrazolidin-4-yl)imidazo[1,2-a]pyrazin-3-yl]-2-[(1S)-1-cyclopropylethyl]-7-methylsulfonyl-3H-isoindol-1-one?
5-[8-amino-6-(3-methylpyrazolidin-4-yl)imidazo[1,2-a]pyrazin-3-yl]-2-[(1S)-1-cyclopropylethyl]-7-methylsulfonyl-3H-isoindol-1-one has a molecular weight of 495.61 g/mol, XLogP of 1.72, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[8-amino-6-(3-methylpyrazolidin-4-yl)imidazo[1,2-a]pyrazin-3-yl]-2-[(1S)-1-cyclopropylethyl]-7-methylsulfonyl-3H-isoindol-1-one is sourced from PubChem (CID 162533443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).