[3-chloro-4-[2-(2-methylthieno[2,3-d]pyrimidin-4-yl)cyclopropyl]phenyl]-(3,6-diazabicyclo[3.2.0]heptan-3-yl)methanone

C22H21ClN4OS — CID 171784316

IUPAC[3-chloro-4-[2-(2-methylthieno[2,3-d]pyrimidin-4-yl)cyclopropyl]phenyl]-(3,6-diazabicyclo[3.2.0]heptan-3-yl)methanone
SMILESCc1nc(C2CC2c2ccc(C(=O)N3CC4CNC4C3)cc2Cl)c2ccsc2n1
InChIInChI=1S/C22H21ClN4OS/c1-11-25-20(15-4-5-29-21(15)26-11)17-7-16(17)14-3-2-12(6-18(14)23)22(28)27-9-13-8-24-19(13)10-27/h2-6,13,16-17,19,24H,7-10H2,1H3
InChIKeyPBPOJJRSNAGQRZ-UHFFFAOYSA-N
MW424.96 g/mol
LogP3.97
Rot. Bonds3

About [3-chloro-4-[2-(2-methylthieno[2,3-d]pyrimidin-4-yl)cyclopropyl]phenyl]-(3,6-diazabicyclo[3.2.0]heptan-3-yl)methanone

[3-chloro-4-[2-(2-methylthieno[2,3-d]pyrimidin-4-yl)cyclopropyl]phenyl]-(3,6-diazabicyclo[3.2.0]heptan-3-yl)methanone (PubChem CID 171784316) has the molecular formula C22H21ClN4OS and a molecular weight of 424.96 g/mol. Its IUPAC name is [3-chloro-4-[2-(2-methylthieno[2,3-d]pyrimidin-4-yl)cyclopropyl]phenyl]-(3,6-diazabicyclo[3.2.0]heptan-3-yl)methanone.

Molecular Properties

Compound Name[3-chloro-4-[2-(2-methylthieno[2,3-d]pyrimidin-4-yl)cyclopropyl]phenyl]-(3,6-diazabicyclo[3.2.0]heptan-3-yl)methanone
PubChem CID171784316
Molecular FormulaC22H21ClN4OS
Molecular Weight424.96 g/mol
Exact Mass424.11
IUPAC Name[3-chloro-4-[2-(2-methylthieno[2,3-d]pyrimidin-4-yl)cyclopropyl]phenyl]-(3,6-diazabicyclo[3.2.0]heptan-3-yl)methanone
SMILESCc1nc(C2CC2c2ccc(C(=O)N3CC4CNC4C3)cc2Cl)c2ccsc2n1
InChIInChI=1S/C22H21ClN4OS/c1-11-25-20(15-4-5-29-21(15)26-11)17-7-16(17)14-3-2-12(6-18(14)23)22(28)27-9-13-8-24-19(13)10-27/h2-6,13,16-17,19,24H,7-10H2,1H3
InChIKeyPBPOJJRSNAGQRZ-UHFFFAOYSA-N
XLogP3.97
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.96
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[(1R,5R)-3,6-diazabicyclo[3.2.0]heptan-3-yl]-(4-methylphenyl)methanone
CID 130315831
[(1R,5R)-3,6-diazabicyclo[3.2.0]heptan-3-yl]-(4-ethylphenyl)methanone
CID 121451763
N-methyl-4-[2-(2-methylthieno[2,3-d]pyrimidin-4-yl)cyclopropyl]-N-(3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)benzamide
CID 171784220
[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(3-chloro-4-iodophenyl)methanone;hydrochloride
CID 120656296
(4-amino-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-[3-(dimethylamino)-4-[(2-methylthieno[2,3-d]pyrimidin-4-yl)oxymethyl]phenyl]methanone
CID 175578609
(3,4-dichlorophenyl)-(2,6-dimethylmorpholin-4-yl)methanone
CID 3339174
(3,4-dichlorophenyl)-[(2S,6S)-2,6-dimethylmorpholin-4-yl]methanone
CID 7724523
(3,4-dichlorophenyl)-[(2R,6R)-2,6-dimethylmorpholin-4-yl]methanone
CID 7722716
(3-chloro-4-methylphenyl)-(2,6-dimethylmorpholin-4-yl)methanone
CID 143211757
[(3R,4R)-3-hydroxy-4-[(2-methylthieno[2,3-d]pyrimidin-4-yl)amino]piperidin-1-yl]-phenylmethanone
CID 135100189
[3-(aminomethyl)pyrrolidin-1-yl]-[4-[(2-methylthieno[2,3-d]pyrimidin-4-yl)oxymethyl]phenyl]methanone
CID 171784172
(3-aminopiperidin-1-yl)-[4-[(2-methylthieno[2,3-d]pyrimidin-4-yl)oxymethyl]phenyl]methanone
CID 171784168

Frequently Asked Questions

What is the IUPAC name of [3-chloro-4-[2-(2-methylthieno[2,3-d]pyrimidin-4-yl)cyclopropyl]phenyl]-(3,6-diazabicyclo[3.2.0]heptan-3-yl)methanone?
The IUPAC name of [3-chloro-4-[2-(2-methylthieno[2,3-d]pyrimidin-4-yl)cyclopropyl]phenyl]-(3,6-diazabicyclo[3.2.0]heptan-3-yl)methanone (CID 171784316) is [3-chloro-4-[2-(2-methylthieno[2,3-d]pyrimidin-4-yl)cyclopropyl]phenyl]-(3,6-diazabicyclo[3.2.0]heptan-3-yl)methanone.
What is the SMILES notation for [3-chloro-4-[2-(2-methylthieno[2,3-d]pyrimidin-4-yl)cyclopropyl]phenyl]-(3,6-diazabicyclo[3.2.0]heptan-3-yl)methanone?
The canonical SMILES for [3-chloro-4-[2-(2-methylthieno[2,3-d]pyrimidin-4-yl)cyclopropyl]phenyl]-(3,6-diazabicyclo[3.2.0]heptan-3-yl)methanone is Cc1nc(C2CC2c2ccc(C(=O)N3CC4CNC4C3)cc2Cl)c2ccsc2n1.
What is the InChIKey of [3-chloro-4-[2-(2-methylthieno[2,3-d]pyrimidin-4-yl)cyclopropyl]phenyl]-(3,6-diazabicyclo[3.2.0]heptan-3-yl)methanone?
The InChIKey is PBPOJJRSNAGQRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21ClN4OS/c1-11-25-20(15-4-5-29-21(15)26-11)17-7-16(17)14-3-2-12(6-18(14)23)22(28)27-9-13-8-24-19(13)10-27/h2-6,13,16-17,19,24H,7-10H2,1H3.
What are the key properties of [3-chloro-4-[2-(2-methylthieno[2,3-d]pyrimidin-4-yl)cyclopropyl]phenyl]-(3,6-diazabicyclo[3.2.0]heptan-3-yl)methanone?
[3-chloro-4-[2-(2-methylthieno[2,3-d]pyrimidin-4-yl)cyclopropyl]phenyl]-(3,6-diazabicyclo[3.2.0]heptan-3-yl)methanone has a molecular weight of 424.96 g/mol, XLogP of 3.97, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-chloro-4-[2-(2-methylthieno[2,3-d]pyrimidin-4-yl)cyclopropyl]phenyl]-(3,6-diazabicyclo[3.2.0]heptan-3-yl)methanone is sourced from PubChem (CID 171784316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).