2-[(2S)-4-[2-amino-6-(cyclopropylamino)pyrimidin-4-yl]-1-(thiophen-2-ylmethyl)piperazin-2-yl]ethanol

C18H26N6OS — CID 95870446

IUPAC2-[(2S)-4-[2-amino-6-(cyclopropylamino)pyrimidin-4-yl]-1-(thiophen-2-ylmethyl)piperazin-2-yl]ethanol
SMILESNc1nc(NC2CC2)cc(N2CCN(Cc3cccs3)[C@@H](CCO)C2)n1
InChIInChI=1S/C18H26N6OS/c19-18-21-16(20-13-3-4-13)10-17(22-18)24-7-6-23(14(11-24)5-8-25)12-15-2-1-9-26-15/h1-2,9-10,13-14,25H,3-8,11-12H2,(H3,19,20,21,22)/t14-/m0/s1
InChIKeyDVJGWAQJTIGKKU-AWEZNQCLSA-N
MW374.51 g/mol
LogP1.77
Rot. Bonds7

About 2-[(2S)-4-[2-amino-6-(cyclopropylamino)pyrimidin-4-yl]-1-(thiophen-2-ylmethyl)piperazin-2-yl]ethanol

2-[(2S)-4-[2-amino-6-(cyclopropylamino)pyrimidin-4-yl]-1-(thiophen-2-ylmethyl)piperazin-2-yl]ethanol (PubChem CID 95870446) has the molecular formula C18H26N6OS and a molecular weight of 374.51 g/mol. Its IUPAC name is 2-[(2S)-4-[2-amino-6-(cyclopropylamino)pyrimidin-4-yl]-1-(thiophen-2-ylmethyl)piperazin-2-yl]ethanol.

Molecular Properties

Compound Name2-[(2S)-4-[2-amino-6-(cyclopropylamino)pyrimidin-4-yl]-1-(thiophen-2-ylmethyl)piperazin-2-yl]ethanol
PubChem CID95870446
Molecular FormulaC18H26N6OS
Molecular Weight374.51 g/mol
Exact Mass374.19
IUPAC Name2-[(2S)-4-[2-amino-6-(cyclopropylamino)pyrimidin-4-yl]-1-(thiophen-2-ylmethyl)piperazin-2-yl]ethanol
SMILESNc1nc(NC2CC2)cc(N2CCN(Cc3cccs3)[C@@H](CCO)C2)n1
InChIInChI=1S/C18H26N6OS/c19-18-21-16(20-13-3-4-13)10-17(22-18)24-7-6-23(14(11-24)5-8-25)12-15-2-1-9-26-15/h1-2,9-10,13-14,25H,3-8,11-12H2,(H3,19,20,21,22)/t14-/m0/s1
InChIKeyDVJGWAQJTIGKKU-AWEZNQCLSA-N
XLogP1.77
TPSA90.54 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.51
LogP ≤ 51.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-4-[2-amino-6-(cyclopropylamino)pyrimidin-4-yl]-1-(thiophen-2-ylmethyl)piperazin-2-yl]ethanol?
The IUPAC name of 2-[(2S)-4-[2-amino-6-(cyclopropylamino)pyrimidin-4-yl]-1-(thiophen-2-ylmethyl)piperazin-2-yl]ethanol (CID 95870446) is 2-[(2S)-4-[2-amino-6-(cyclopropylamino)pyrimidin-4-yl]-1-(thiophen-2-ylmethyl)piperazin-2-yl]ethanol.
What is the SMILES notation for 2-[(2S)-4-[2-amino-6-(cyclopropylamino)pyrimidin-4-yl]-1-(thiophen-2-ylmethyl)piperazin-2-yl]ethanol?
The canonical SMILES for 2-[(2S)-4-[2-amino-6-(cyclopropylamino)pyrimidin-4-yl]-1-(thiophen-2-ylmethyl)piperazin-2-yl]ethanol is Nc1nc(NC2CC2)cc(N2CCN(Cc3cccs3)[C@@H](CCO)C2)n1.
What is the InChIKey of 2-[(2S)-4-[2-amino-6-(cyclopropylamino)pyrimidin-4-yl]-1-(thiophen-2-ylmethyl)piperazin-2-yl]ethanol?
The InChIKey is DVJGWAQJTIGKKU-AWEZNQCLSA-N. The full InChI is InChI=1S/C18H26N6OS/c19-18-21-16(20-13-3-4-13)10-17(22-18)24-7-6-23(14(11-24)5-8-25)12-15-2-1-9-26-15/h1-2,9-10,13-14,25H,3-8,11-12H2,(H3,19,20,21,22)/t14-/m0/s1.
What are the key properties of 2-[(2S)-4-[2-amino-6-(cyclopropylamino)pyrimidin-4-yl]-1-(thiophen-2-ylmethyl)piperazin-2-yl]ethanol?
2-[(2S)-4-[2-amino-6-(cyclopropylamino)pyrimidin-4-yl]-1-(thiophen-2-ylmethyl)piperazin-2-yl]ethanol has a molecular weight of 374.51 g/mol, XLogP of 1.77, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S)-4-[2-amino-6-(cyclopropylamino)pyrimidin-4-yl]-1-(thiophen-2-ylmethyl)piperazin-2-yl]ethanol is sourced from PubChem (CID 95870446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).