(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

C24H29N5O2S — CID 175578609

IUPAC(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
SMILESCc1nc(OCc2ccc(C(=O)N3CC4CCC(N)C4C3)cc2N(C)C)c2ccsc2n1
InChIInChI=1S/C24H29N5O2S/c1-14-26-22(18-8-9-32-23(18)27-14)31-13-17-5-4-15(10-21(17)28(2)3)24(30)29-11-16-6-7-20(25)19(16)12-29/h4-5,8-10,16,19-20H,6-7,11-13,25H2,1-3H3
InChIKeyXWHVXLUNGPHOFL-UHFFFAOYSA-N
MW451.60 g/mol
LogP3.45
Rot. Bonds5

About (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

(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 (PubChem CID 175578609) has the molecular formula C24H29N5O2S and a molecular weight of 451.60 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID175578609
Molecular FormulaC24H29N5O2S
Molecular Weight451.60 g/mol
Exact Mass451.20
IUPAC Name(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
SMILESCc1nc(OCc2ccc(C(=O)N3CC4CCC(N)C4C3)cc2N(C)C)c2ccsc2n1
InChIInChI=1S/C24H29N5O2S/c1-14-26-22(18-8-9-32-23(18)27-14)31-13-17-5-4-15(10-21(17)28(2)3)24(30)29-11-16-6-7-20(25)19(16)12-29/h4-5,8-10,16,19-20H,6-7,11-13,25H2,1-3H3
InChIKeyXWHVXLUNGPHOFL-UHFFFAOYSA-N
XLogP3.45
TPSA84.58 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.60
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is Cc1nc(OCc2ccc(C(=O)N3CC4CCC(N)C4C3)cc2N(C)C)c2ccsc2n1.
What is the InChIKey of (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?
The InChIKey is XWHVXLUNGPHOFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N5O2S/c1-14-26-22(18-8-9-32-23(18)27-14)31-13-17-5-4-15(10-21(17)28(2)3)24(30)29-11-16-6-7-20(25)19(16)12-29/h4-5,8-10,16,19-20H,6-7,11-13,25H2,1-3H3.
What are the key properties of (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?
(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 has a molecular weight of 451.60 g/mol, XLogP of 3.45, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 175578609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).