[4-[2-[(2R)-2,3-dihydroxypropoxy]-6-ethylthieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-(2-phenylcyclopropyl)methanone

C25H30N4O4S — CID 69377940

IUPAC[4-[2-[(2R)-2,3-dihydroxypropoxy]-6-ethylthieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-(2-phenylcyclopropyl)methanone
SMILESCCc1cc2c(N3CCN(C(=O)C4CC4c4ccccc4)CC3)nc(OC[C@H](O)CO)nc2s1
InChIInChI=1S/C25H30N4O4S/c1-2-18-12-21-22(26-25(27-23(21)34-18)33-15-17(31)14-30)28-8-10-29(11-9-28)24(32)20-13-19(20)16-6-4-3-5-7-16/h3-7,12,17,19-20,30-31H,2,8-11,13-15H2,1H3/t17-,19?,20?/m1/s1
InChIKeyOJPPNOWBVRGBNH-QHGAOEGBSA-N
MW482.61 g/mol
LogP2.44
Rot. Bonds8

About [4-[2-[(2R)-2,3-dihydroxypropoxy]-6-ethylthieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-(2-phenylcyclopropyl)methanone

[4-[2-[(2R)-2,3-dihydroxypropoxy]-6-ethylthieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-(2-phenylcyclopropyl)methanone (PubChem CID 69377940) has the molecular formula C25H30N4O4S and a molecular weight of 482.61 g/mol. Its IUPAC name is [4-[2-[(2R)-2,3-dihydroxypropoxy]-6-ethylthieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-(2-phenylcyclopropyl)methanone.

Molecular Properties

Compound Name[4-[2-[(2R)-2,3-dihydroxypropoxy]-6-ethylthieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-(2-phenylcyclopropyl)methanone
PubChem CID69377940
Molecular FormulaC25H30N4O4S
Molecular Weight482.61 g/mol
Exact Mass482.20
IUPAC Name[4-[2-[(2R)-2,3-dihydroxypropoxy]-6-ethylthieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-(2-phenylcyclopropyl)methanone
SMILESCCc1cc2c(N3CCN(C(=O)C4CC4c4ccccc4)CC3)nc(OC[C@H](O)CO)nc2s1
InChIInChI=1S/C25H30N4O4S/c1-2-18-12-21-22(26-25(27-23(21)34-18)33-15-17(31)14-30)28-8-10-29(11-9-28)24(32)20-13-19(20)16-6-4-3-5-7-16/h3-7,12,17,19-20,30-31H,2,8-11,13-15H2,1H3/t17-,19?,20?/m1/s1
InChIKeyOJPPNOWBVRGBNH-QHGAOEGBSA-N
XLogP2.44
TPSA99.02 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.61
LogP ≤ 52.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of [4-[2-[(2R)-2,3-dihydroxypropoxy]-6-ethylthieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-(2-phenylcyclopropyl)methanone?
The IUPAC name of [4-[2-[(2R)-2,3-dihydroxypropoxy]-6-ethylthieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-(2-phenylcyclopropyl)methanone (CID 69377940) is [4-[2-[(2R)-2,3-dihydroxypropoxy]-6-ethylthieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-(2-phenylcyclopropyl)methanone.
What is the SMILES notation for [4-[2-[(2R)-2,3-dihydroxypropoxy]-6-ethylthieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-(2-phenylcyclopropyl)methanone?
The canonical SMILES for [4-[2-[(2R)-2,3-dihydroxypropoxy]-6-ethylthieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-(2-phenylcyclopropyl)methanone is CCc1cc2c(N3CCN(C(=O)C4CC4c4ccccc4)CC3)nc(OC[C@H](O)CO)nc2s1.
What is the InChIKey of [4-[2-[(2R)-2,3-dihydroxypropoxy]-6-ethylthieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-(2-phenylcyclopropyl)methanone?
The InChIKey is OJPPNOWBVRGBNH-QHGAOEGBSA-N. The full InChI is InChI=1S/C25H30N4O4S/c1-2-18-12-21-22(26-25(27-23(21)34-18)33-15-17(31)14-30)28-8-10-29(11-9-28)24(32)20-13-19(20)16-6-4-3-5-7-16/h3-7,12,17,19-20,30-31H,2,8-11,13-15H2,1H3/t17-,19?,20?/m1/s1.
What are the key properties of [4-[2-[(2R)-2,3-dihydroxypropoxy]-6-ethylthieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-(2-phenylcyclopropyl)methanone?
[4-[2-[(2R)-2,3-dihydroxypropoxy]-6-ethylthieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-(2-phenylcyclopropyl)methanone has a molecular weight of 482.61 g/mol, XLogP of 2.44, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-[(2R)-2,3-dihydroxypropoxy]-6-ethylthieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-(2-phenylcyclopropyl)methanone is sourced from PubChem (CID 69377940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).