2-[5-[(2-fluorophenyl)methyl]-4-(methoxymethyl)-6-[4-(thiophene-2-carbonyl)piperazin-1-yl]pyrimidin-2-yl]acetonitrile

C24H24FN5O2S — CID 42811036

IUPAC2-[5-[(2-fluorophenyl)methyl]-4-(methoxymethyl)-6-[4-(thiophene-2-carbonyl)piperazin-1-yl]pyrimidin-2-yl]acetonitrile
SMILESCOCc1nc(CC#N)nc(N2CCN(C(=O)c3cccs3)CC2)c1Cc1ccccc1F
InChIInChI=1S/C24H24FN5O2S/c1-32-16-20-18(15-17-5-2-3-6-19(17)25)23(28-22(27-20)8-9-26)29-10-12-30(13-11-29)24(31)21-7-4-14-33-21/h2-7,14H,8,10-13,15-16H2,1H3
InChIKeyMQQQUWWSBMLJBA-UHFFFAOYSA-N
MW465.55 g/mol
LogP3.44
Rot. Bonds7

About 2-[5-[(2-fluorophenyl)methyl]-4-(methoxymethyl)-6-[4-(thiophene-2-carbonyl)piperazin-1-yl]pyrimidin-2-yl]acetonitrile

2-[5-[(2-fluorophenyl)methyl]-4-(methoxymethyl)-6-[4-(thiophene-2-carbonyl)piperazin-1-yl]pyrimidin-2-yl]acetonitrile (PubChem CID 42811036) has the molecular formula C24H24FN5O2S and a molecular weight of 465.55 g/mol. Its IUPAC name is 2-[5-[(2-fluorophenyl)methyl]-4-(methoxymethyl)-6-[4-(thiophene-2-carbonyl)piperazin-1-yl]pyrimidin-2-yl]acetonitrile.

Molecular Properties

Compound Name2-[5-[(2-fluorophenyl)methyl]-4-(methoxymethyl)-6-[4-(thiophene-2-carbonyl)piperazin-1-yl]pyrimidin-2-yl]acetonitrile
PubChem CID42811036
Molecular FormulaC24H24FN5O2S
Molecular Weight465.55 g/mol
Exact Mass465.16
IUPAC Name2-[5-[(2-fluorophenyl)methyl]-4-(methoxymethyl)-6-[4-(thiophene-2-carbonyl)piperazin-1-yl]pyrimidin-2-yl]acetonitrile
SMILESCOCc1nc(CC#N)nc(N2CCN(C(=O)c3cccs3)CC2)c1Cc1ccccc1F
InChIInChI=1S/C24H24FN5O2S/c1-32-16-20-18(15-17-5-2-3-6-19(17)25)23(28-22(27-20)8-9-26)29-10-12-30(13-11-29)24(31)21-7-4-14-33-21/h2-7,14H,8,10-13,15-16H2,1H3
InChIKeyMQQQUWWSBMLJBA-UHFFFAOYSA-N
XLogP3.44
TPSA82.35 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.55
LogP ≤ 53.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[5-[(2-fluorophenyl)methyl]-4-(methoxymethyl)-6-[4-(thiophene-2-carbonyl)piperazin-1-yl]pyrimidin-2-yl]acetonitrile?
The IUPAC name of 2-[5-[(2-fluorophenyl)methyl]-4-(methoxymethyl)-6-[4-(thiophene-2-carbonyl)piperazin-1-yl]pyrimidin-2-yl]acetonitrile (CID 42811036) is 2-[5-[(2-fluorophenyl)methyl]-4-(methoxymethyl)-6-[4-(thiophene-2-carbonyl)piperazin-1-yl]pyrimidin-2-yl]acetonitrile.
What is the SMILES notation for 2-[5-[(2-fluorophenyl)methyl]-4-(methoxymethyl)-6-[4-(thiophene-2-carbonyl)piperazin-1-yl]pyrimidin-2-yl]acetonitrile?
The canonical SMILES for 2-[5-[(2-fluorophenyl)methyl]-4-(methoxymethyl)-6-[4-(thiophene-2-carbonyl)piperazin-1-yl]pyrimidin-2-yl]acetonitrile is COCc1nc(CC#N)nc(N2CCN(C(=O)c3cccs3)CC2)c1Cc1ccccc1F.
What is the InChIKey of 2-[5-[(2-fluorophenyl)methyl]-4-(methoxymethyl)-6-[4-(thiophene-2-carbonyl)piperazin-1-yl]pyrimidin-2-yl]acetonitrile?
The InChIKey is MQQQUWWSBMLJBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24FN5O2S/c1-32-16-20-18(15-17-5-2-3-6-19(17)25)23(28-22(27-20)8-9-26)29-10-12-30(13-11-29)24(31)21-7-4-14-33-21/h2-7,14H,8,10-13,15-16H2,1H3.
What are the key properties of 2-[5-[(2-fluorophenyl)methyl]-4-(methoxymethyl)-6-[4-(thiophene-2-carbonyl)piperazin-1-yl]pyrimidin-2-yl]acetonitrile?
2-[5-[(2-fluorophenyl)methyl]-4-(methoxymethyl)-6-[4-(thiophene-2-carbonyl)piperazin-1-yl]pyrimidin-2-yl]acetonitrile has a molecular weight of 465.55 g/mol, XLogP of 3.44, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[(2-fluorophenyl)methyl]-4-(methoxymethyl)-6-[4-(thiophene-2-carbonyl)piperazin-1-yl]pyrimidin-2-yl]acetonitrile is sourced from PubChem (CID 42811036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).