7-chloro-2-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-N-(oxolan-2-ylmethyl)quinazolin-4-amine

C25H30ClN5O2 — CID 45192151

IUPAC7-chloro-2-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-N-(oxolan-2-ylmethyl)quinazolin-4-amine
SMILESCOc1ccc(N2CCN(Cc3nc(NCC4CCCO4)c4ccc(Cl)cc4n3)CC2)cc1
InChIInChI=1S/C25H30ClN5O2/c1-32-20-7-5-19(6-8-20)31-12-10-30(11-13-31)17-24-28-23-15-18(26)4-9-22(23)25(29-24)27-16-21-3-2-14-33-21/h4-9,15,21H,2-3,10-14,16-17H2,1H3,(H,27,28,29)
InChIKeyKQVQOABKVBNMRS-UHFFFAOYSA-N
MW468.00 g/mol
LogP4.20
Rot. Bonds7

About 7-chloro-2-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-N-(oxolan-2-ylmethyl)quinazolin-4-amine

7-chloro-2-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-N-(oxolan-2-ylmethyl)quinazolin-4-amine (PubChem CID 45192151) has the molecular formula C25H30ClN5O2 and a molecular weight of 468.00 g/mol. Its IUPAC name is 7-chloro-2-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-N-(oxolan-2-ylmethyl)quinazolin-4-amine.

Molecular Properties

Compound Name7-chloro-2-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-N-(oxolan-2-ylmethyl)quinazolin-4-amine
PubChem CID45192151
Molecular FormulaC25H30ClN5O2
Molecular Weight468.00 g/mol
Exact Mass467.21
IUPAC Name7-chloro-2-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-N-(oxolan-2-ylmethyl)quinazolin-4-amine
SMILESCOc1ccc(N2CCN(Cc3nc(NCC4CCCO4)c4ccc(Cl)cc4n3)CC2)cc1
InChIInChI=1S/C25H30ClN5O2/c1-32-20-7-5-19(6-8-20)31-12-10-30(11-13-31)17-24-28-23-15-18(26)4-9-22(23)25(29-24)27-16-21-3-2-14-33-21/h4-9,15,21H,2-3,10-14,16-17H2,1H3,(H,27,28,29)
InChIKeyKQVQOABKVBNMRS-UHFFFAOYSA-N
XLogP4.20
TPSA62.75 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.00
LogP ≤ 54.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-chloro-2-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-N-(oxolan-2-ylmethyl)quinazolin-4-amine?
The IUPAC name of 7-chloro-2-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-N-(oxolan-2-ylmethyl)quinazolin-4-amine (CID 45192151) is 7-chloro-2-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-N-(oxolan-2-ylmethyl)quinazolin-4-amine.
What is the SMILES notation for 7-chloro-2-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-N-(oxolan-2-ylmethyl)quinazolin-4-amine?
The canonical SMILES for 7-chloro-2-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-N-(oxolan-2-ylmethyl)quinazolin-4-amine is COc1ccc(N2CCN(Cc3nc(NCC4CCCO4)c4ccc(Cl)cc4n3)CC2)cc1.
What is the InChIKey of 7-chloro-2-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-N-(oxolan-2-ylmethyl)quinazolin-4-amine?
The InChIKey is KQVQOABKVBNMRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30ClN5O2/c1-32-20-7-5-19(6-8-20)31-12-10-30(11-13-31)17-24-28-23-15-18(26)4-9-22(23)25(29-24)27-16-21-3-2-14-33-21/h4-9,15,21H,2-3,10-14,16-17H2,1H3,(H,27,28,29).
What are the key properties of 7-chloro-2-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-N-(oxolan-2-ylmethyl)quinazolin-4-amine?
7-chloro-2-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-N-(oxolan-2-ylmethyl)quinazolin-4-amine has a molecular weight of 468.00 g/mol, XLogP of 4.20, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-2-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-N-(oxolan-2-ylmethyl)quinazolin-4-amine is sourced from PubChem (CID 45192151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).