1-[(2S)-2-methylpyrrolidin-1-yl]-3-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)propan-1-one

C18H25N5OS — CID 164640561

IUPAC1-[(2S)-2-methylpyrrolidin-1-yl]-3-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)propan-1-one
SMILESC[C@H]1CCCN1C(=O)CCN1CCN(c2ncnc3sccc23)CC1
InChIInChI=1S/C18H25N5OS/c1-14-3-2-6-23(14)16(24)4-7-21-8-10-22(11-9-21)17-15-5-12-25-18(15)20-13-19-17/h5,12-14H,2-4,6-11H2,1H3/t14-/m0/s1
InChIKeyOXFRZHCAOOAKAL-AWEZNQCLSA-N
MW359.50 g/mol
LogP2.21
Rot. Bonds4

About 1-[(2S)-2-methylpyrrolidin-1-yl]-3-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)propan-1-one

1-[(2S)-2-methylpyrrolidin-1-yl]-3-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)propan-1-one (PubChem CID 164640561) has the molecular formula C18H25N5OS and a molecular weight of 359.50 g/mol. Its IUPAC name is 1-[(2S)-2-methylpyrrolidin-1-yl]-3-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)propan-1-one.

Molecular Properties

Compound Name1-[(2S)-2-methylpyrrolidin-1-yl]-3-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)propan-1-one
PubChem CID164640561
Molecular FormulaC18H25N5OS
Molecular Weight359.50 g/mol
Exact Mass359.18
IUPAC Name1-[(2S)-2-methylpyrrolidin-1-yl]-3-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)propan-1-one
SMILESC[C@H]1CCCN1C(=O)CCN1CCN(c2ncnc3sccc23)CC1
InChIInChI=1S/C18H25N5OS/c1-14-3-2-6-23(14)16(24)4-7-21-8-10-22(11-9-21)17-15-5-12-25-18(15)20-13-19-17/h5,12-14H,2-4,6-11H2,1H3/t14-/m0/s1
InChIKeyOXFRZHCAOOAKAL-AWEZNQCLSA-N
XLogP2.21
TPSA52.57 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.50
LogP ≤ 52.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-2-methylpyrrolidin-1-yl]-3-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)propan-1-one?
The IUPAC name of 1-[(2S)-2-methylpyrrolidin-1-yl]-3-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)propan-1-one (CID 164640561) is 1-[(2S)-2-methylpyrrolidin-1-yl]-3-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)propan-1-one.
What is the SMILES notation for 1-[(2S)-2-methylpyrrolidin-1-yl]-3-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)propan-1-one?
The canonical SMILES for 1-[(2S)-2-methylpyrrolidin-1-yl]-3-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)propan-1-one is C[C@H]1CCCN1C(=O)CCN1CCN(c2ncnc3sccc23)CC1.
What is the InChIKey of 1-[(2S)-2-methylpyrrolidin-1-yl]-3-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)propan-1-one?
The InChIKey is OXFRZHCAOOAKAL-AWEZNQCLSA-N. The full InChI is InChI=1S/C18H25N5OS/c1-14-3-2-6-23(14)16(24)4-7-21-8-10-22(11-9-21)17-15-5-12-25-18(15)20-13-19-17/h5,12-14H,2-4,6-11H2,1H3/t14-/m0/s1.
What are the key properties of 1-[(2S)-2-methylpyrrolidin-1-yl]-3-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)propan-1-one?
1-[(2S)-2-methylpyrrolidin-1-yl]-3-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)propan-1-one has a molecular weight of 359.50 g/mol, XLogP of 2.21, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-2-methylpyrrolidin-1-yl]-3-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)propan-1-one is sourced from PubChem (CID 164640561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).