2-(cyclopropylmethoxy)-5-[2-[4-[4-(2-hydroxyethyl)piperazin-1-yl]anilino]pyrimidin-4-yl]benzonitrile

C27H30N6O2 — CID 67114773

IUPAC2-(cyclopropylmethoxy)-5-[2-[4-[4-(2-hydroxyethyl)piperazin-1-yl]anilino]pyrimidin-4-yl]benzonitrile
SMILESN#Cc1cc(-c2ccnc(Nc3ccc(N4CCN(CCO)CC4)cc3)n2)ccc1OCC1CC1
InChIInChI=1S/C27H30N6O2/c28-18-22-17-21(3-8-26(22)35-19-20-1-2-20)25-9-10-29-27(31-25)30-23-4-6-24(7-5-23)33-13-11-32(12-14-33)15-16-34/h3-10,17,20,34H,1-2,11-16,19H2,(H,29,30,31)
InChIKeyLGOCEQKGULDJAT-UHFFFAOYSA-N
MW470.58 g/mol
LogP3.66
Rot. Bonds9

About 2-(cyclopropylmethoxy)-5-[2-[4-[4-(2-hydroxyethyl)piperazin-1-yl]anilino]pyrimidin-4-yl]benzonitrile

2-(cyclopropylmethoxy)-5-[2-[4-[4-(2-hydroxyethyl)piperazin-1-yl]anilino]pyrimidin-4-yl]benzonitrile (PubChem CID 67114773) has the molecular formula C27H30N6O2 and a molecular weight of 470.58 g/mol. Its IUPAC name is 2-(cyclopropylmethoxy)-5-[2-[4-[4-(2-hydroxyethyl)piperazin-1-yl]anilino]pyrimidin-4-yl]benzonitrile.

Molecular Properties

Compound Name2-(cyclopropylmethoxy)-5-[2-[4-[4-(2-hydroxyethyl)piperazin-1-yl]anilino]pyrimidin-4-yl]benzonitrile
PubChem CID67114773
Molecular FormulaC27H30N6O2
Molecular Weight470.58 g/mol
Exact Mass470.24
IUPAC Name2-(cyclopropylmethoxy)-5-[2-[4-[4-(2-hydroxyethyl)piperazin-1-yl]anilino]pyrimidin-4-yl]benzonitrile
SMILESN#Cc1cc(-c2ccnc(Nc3ccc(N4CCN(CCO)CC4)cc3)n2)ccc1OCC1CC1
InChIInChI=1S/C27H30N6O2/c28-18-22-17-21(3-8-26(22)35-19-20-1-2-20)25-9-10-29-27(31-25)30-23-4-6-24(7-5-23)33-13-11-32(12-14-33)15-16-34/h3-10,17,20,34H,1-2,11-16,19H2,(H,29,30,31)
InChIKeyLGOCEQKGULDJAT-UHFFFAOYSA-N
XLogP3.66
TPSA97.54 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.58
LogP ≤ 53.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(cyclopropylmethoxy)-5-[2-[4-[4-(2-hydroxyethyl)piperazin-1-yl]anilino]pyrimidin-4-yl]benzonitrile?
The IUPAC name of 2-(cyclopropylmethoxy)-5-[2-[4-[4-(2-hydroxyethyl)piperazin-1-yl]anilino]pyrimidin-4-yl]benzonitrile (CID 67114773) is 2-(cyclopropylmethoxy)-5-[2-[4-[4-(2-hydroxyethyl)piperazin-1-yl]anilino]pyrimidin-4-yl]benzonitrile.
What is the SMILES notation for 2-(cyclopropylmethoxy)-5-[2-[4-[4-(2-hydroxyethyl)piperazin-1-yl]anilino]pyrimidin-4-yl]benzonitrile?
The canonical SMILES for 2-(cyclopropylmethoxy)-5-[2-[4-[4-(2-hydroxyethyl)piperazin-1-yl]anilino]pyrimidin-4-yl]benzonitrile is N#Cc1cc(-c2ccnc(Nc3ccc(N4CCN(CCO)CC4)cc3)n2)ccc1OCC1CC1.
What is the InChIKey of 2-(cyclopropylmethoxy)-5-[2-[4-[4-(2-hydroxyethyl)piperazin-1-yl]anilino]pyrimidin-4-yl]benzonitrile?
The InChIKey is LGOCEQKGULDJAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N6O2/c28-18-22-17-21(3-8-26(22)35-19-20-1-2-20)25-9-10-29-27(31-25)30-23-4-6-24(7-5-23)33-13-11-32(12-14-33)15-16-34/h3-10,17,20,34H,1-2,11-16,19H2,(H,29,30,31).
What are the key properties of 2-(cyclopropylmethoxy)-5-[2-[4-[4-(2-hydroxyethyl)piperazin-1-yl]anilino]pyrimidin-4-yl]benzonitrile?
2-(cyclopropylmethoxy)-5-[2-[4-[4-(2-hydroxyethyl)piperazin-1-yl]anilino]pyrimidin-4-yl]benzonitrile has a molecular weight of 470.58 g/mol, XLogP of 3.66, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(cyclopropylmethoxy)-5-[2-[4-[4-(2-hydroxyethyl)piperazin-1-yl]anilino]pyrimidin-4-yl]benzonitrile is sourced from PubChem (CID 67114773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).