1-[3-[2-amino-6-[(2-methoxy-4-pyridin-2-yloxycyclohexyl)methyl]quinazolin-8-yl]pyrrolidin-1-yl]prop-2-en-1-one

C28H33N5O3 — CID 167083038

IUPAC1-[3-[2-amino-6-[(2-methoxy-4-pyridin-2-yloxycyclohexyl)methyl]quinazolin-8-yl]pyrrolidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCC(c2cc(CC3CCC(Oc4ccccn4)CC3OC)cc3cnc(N)nc23)C1
InChIInChI=1S/C28H33N5O3/c1-3-26(34)33-11-9-20(17-33)23-14-18(13-21-16-31-28(29)32-27(21)23)12-19-7-8-22(15-24(19)35-2)36-25-6-4-5-10-30-25/h3-6,10,13-14,16,19-20,22,24H,1,7-9,11-12,15,17H2,2H3,(H2,29,31,32)
InChIKeyYHPXPHUOVJKZRW-UHFFFAOYSA-N
MW487.60 g/mol
LogP3.91
Rot. Bonds7

About 1-[3-[2-amino-6-[(2-methoxy-4-pyridin-2-yloxycyclohexyl)methyl]quinazolin-8-yl]pyrrolidin-1-yl]prop-2-en-1-one

1-[3-[2-amino-6-[(2-methoxy-4-pyridin-2-yloxycyclohexyl)methyl]quinazolin-8-yl]pyrrolidin-1-yl]prop-2-en-1-one (PubChem CID 167083038) has the molecular formula C28H33N5O3 and a molecular weight of 487.60 g/mol. Its IUPAC name is 1-[3-[2-amino-6-[(2-methoxy-4-pyridin-2-yloxycyclohexyl)methyl]quinazolin-8-yl]pyrrolidin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[3-[2-amino-6-[(2-methoxy-4-pyridin-2-yloxycyclohexyl)methyl]quinazolin-8-yl]pyrrolidin-1-yl]prop-2-en-1-one
PubChem CID167083038
Molecular FormulaC28H33N5O3
Molecular Weight487.60 g/mol
Exact Mass487.26
IUPAC Name1-[3-[2-amino-6-[(2-methoxy-4-pyridin-2-yloxycyclohexyl)methyl]quinazolin-8-yl]pyrrolidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCC(c2cc(CC3CCC(Oc4ccccn4)CC3OC)cc3cnc(N)nc23)C1
InChIInChI=1S/C28H33N5O3/c1-3-26(34)33-11-9-20(17-33)23-14-18(13-21-16-31-28(29)32-27(21)23)12-19-7-8-22(15-24(19)35-2)36-25-6-4-5-10-30-25/h3-6,10,13-14,16,19-20,22,24H,1,7-9,11-12,15,17H2,2H3,(H2,29,31,32)
InChIKeyYHPXPHUOVJKZRW-UHFFFAOYSA-N
XLogP3.91
TPSA103.46 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.60
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[2-amino-6-[(2-methoxy-4-pyridin-2-yloxycyclohexyl)methyl]quinazolin-8-yl]pyrrolidin-1-yl]prop-2-en-1-one?
The IUPAC name of 1-[3-[2-amino-6-[(2-methoxy-4-pyridin-2-yloxycyclohexyl)methyl]quinazolin-8-yl]pyrrolidin-1-yl]prop-2-en-1-one (CID 167083038) is 1-[3-[2-amino-6-[(2-methoxy-4-pyridin-2-yloxycyclohexyl)methyl]quinazolin-8-yl]pyrrolidin-1-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[3-[2-amino-6-[(2-methoxy-4-pyridin-2-yloxycyclohexyl)methyl]quinazolin-8-yl]pyrrolidin-1-yl]prop-2-en-1-one?
The canonical SMILES for 1-[3-[2-amino-6-[(2-methoxy-4-pyridin-2-yloxycyclohexyl)methyl]quinazolin-8-yl]pyrrolidin-1-yl]prop-2-en-1-one is C=CC(=O)N1CCC(c2cc(CC3CCC(Oc4ccccn4)CC3OC)cc3cnc(N)nc23)C1.
What is the InChIKey of 1-[3-[2-amino-6-[(2-methoxy-4-pyridin-2-yloxycyclohexyl)methyl]quinazolin-8-yl]pyrrolidin-1-yl]prop-2-en-1-one?
The InChIKey is YHPXPHUOVJKZRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33N5O3/c1-3-26(34)33-11-9-20(17-33)23-14-18(13-21-16-31-28(29)32-27(21)23)12-19-7-8-22(15-24(19)35-2)36-25-6-4-5-10-30-25/h3-6,10,13-14,16,19-20,22,24H,1,7-9,11-12,15,17H2,2H3,(H2,29,31,32).
What are the key properties of 1-[3-[2-amino-6-[(2-methoxy-4-pyridin-2-yloxycyclohexyl)methyl]quinazolin-8-yl]pyrrolidin-1-yl]prop-2-en-1-one?
1-[3-[2-amino-6-[(2-methoxy-4-pyridin-2-yloxycyclohexyl)methyl]quinazolin-8-yl]pyrrolidin-1-yl]prop-2-en-1-one has a molecular weight of 487.60 g/mol, XLogP of 3.91, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[2-amino-6-[(2-methoxy-4-pyridin-2-yloxycyclohexyl)methyl]quinazolin-8-yl]pyrrolidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 167083038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).