1-[4-[(5-ethyl-1H-pyrazol-3-yl)amino]-6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-2-yl]-3-methylurea

C23H32N8O3 — CID 165146464

IUPAC1-[4-[(5-ethyl-1H-pyrazol-3-yl)amino]-6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-2-yl]-3-methylurea
SMILESCCc1cc(Nc2nc(NC(=O)NC)nc3cc(OCCCN4CCCC4)c(OC)cc23)n[nH]1
InChIInChI=1S/C23H32N8O3/c1-4-15-12-20(30-29-15)26-21-16-13-18(33-3)19(34-11-7-10-31-8-5-6-9-31)14-17(16)25-22(27-21)28-23(32)24-2/h12-14H,4-11H2,1-3H3,(H4,24,25,26,27,28,29,30,32)
InChIKeyJRJBHUCTLCROFD-UHFFFAOYSA-N
MW468.56 g/mol
LogP3.28
Rot. Bonds10

About 1-[4-[(5-ethyl-1H-pyrazol-3-yl)amino]-6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-2-yl]-3-methylurea

1-[4-[(5-ethyl-1H-pyrazol-3-yl)amino]-6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-2-yl]-3-methylurea (PubChem CID 165146464) has the molecular formula C23H32N8O3 and a molecular weight of 468.56 g/mol. Its IUPAC name is 1-[4-[(5-ethyl-1H-pyrazol-3-yl)amino]-6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-2-yl]-3-methylurea.

Molecular Properties

Compound Name1-[4-[(5-ethyl-1H-pyrazol-3-yl)amino]-6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-2-yl]-3-methylurea
PubChem CID165146464
Molecular FormulaC23H32N8O3
Molecular Weight468.56 g/mol
Exact Mass468.26
IUPAC Name1-[4-[(5-ethyl-1H-pyrazol-3-yl)amino]-6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-2-yl]-3-methylurea
SMILESCCc1cc(Nc2nc(NC(=O)NC)nc3cc(OCCCN4CCCC4)c(OC)cc23)n[nH]1
InChIInChI=1S/C23H32N8O3/c1-4-15-12-20(30-29-15)26-21-16-13-18(33-3)19(34-11-7-10-31-8-5-6-9-31)14-17(16)25-22(27-21)28-23(32)24-2/h12-14H,4-11H2,1-3H3,(H4,24,25,26,27,28,29,30,32)
InChIKeyJRJBHUCTLCROFD-UHFFFAOYSA-N
XLogP3.28
TPSA129.32 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.56
LogP ≤ 53.28
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[(5-ethyl-1H-pyrazol-3-yl)amino]-6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-2-yl]-3-methylurea?
The IUPAC name of 1-[4-[(5-ethyl-1H-pyrazol-3-yl)amino]-6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-2-yl]-3-methylurea (CID 165146464) is 1-[4-[(5-ethyl-1H-pyrazol-3-yl)amino]-6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-2-yl]-3-methylurea.
What is the SMILES notation for 1-[4-[(5-ethyl-1H-pyrazol-3-yl)amino]-6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-2-yl]-3-methylurea?
The canonical SMILES for 1-[4-[(5-ethyl-1H-pyrazol-3-yl)amino]-6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-2-yl]-3-methylurea is CCc1cc(Nc2nc(NC(=O)NC)nc3cc(OCCCN4CCCC4)c(OC)cc23)n[nH]1.
What is the InChIKey of 1-[4-[(5-ethyl-1H-pyrazol-3-yl)amino]-6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-2-yl]-3-methylurea?
The InChIKey is JRJBHUCTLCROFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32N8O3/c1-4-15-12-20(30-29-15)26-21-16-13-18(33-3)19(34-11-7-10-31-8-5-6-9-31)14-17(16)25-22(27-21)28-23(32)24-2/h12-14H,4-11H2,1-3H3,(H4,24,25,26,27,28,29,30,32).
What are the key properties of 1-[4-[(5-ethyl-1H-pyrazol-3-yl)amino]-6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-2-yl]-3-methylurea?
1-[4-[(5-ethyl-1H-pyrazol-3-yl)amino]-6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-2-yl]-3-methylurea has a molecular weight of 468.56 g/mol, XLogP of 3.28, 10 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(5-ethyl-1H-pyrazol-3-yl)amino]-6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-2-yl]-3-methylurea is sourced from PubChem (CID 165146464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).