N-[4-(6-methoxy-7-prop-2-ynoxyquinazolin-4-yl)piperazin-1-yl]-N-(4-phenoxyphenyl)formamide

C29H27N5O4 — CID 87672941

IUPACN-[4-(6-methoxy-7-prop-2-ynoxyquinazolin-4-yl)piperazin-1-yl]-N-(4-phenoxyphenyl)formamide
SMILESC#CCOc1cc2ncnc(N3CCN(N(C=O)c4ccc(Oc5ccccc5)cc4)CC3)c2cc1OC
InChIInChI=1S/C29H27N5O4/c1-3-17-37-28-19-26-25(18-27(28)36-2)29(31-20-30-26)32-13-15-33(16-14-32)34(21-35)22-9-11-24(12-10-22)38-23-7-5-4-6-8-23/h1,4-12,18-21H,13-17H2,2H3
InChIKeyDZWUDZYRCNRXTH-UHFFFAOYSA-N
MW509.57 g/mol
LogP4.14
Rot. Bonds9

About N-[4-(6-methoxy-7-prop-2-ynoxyquinazolin-4-yl)piperazin-1-yl]-N-(4-phenoxyphenyl)formamide

N-[4-(6-methoxy-7-prop-2-ynoxyquinazolin-4-yl)piperazin-1-yl]-N-(4-phenoxyphenyl)formamide (PubChem CID 87672941) has the molecular formula C29H27N5O4 and a molecular weight of 509.57 g/mol. Its IUPAC name is N-[4-(6-methoxy-7-prop-2-ynoxyquinazolin-4-yl)piperazin-1-yl]-N-(4-phenoxyphenyl)formamide.

Molecular Properties

Compound NameN-[4-(6-methoxy-7-prop-2-ynoxyquinazolin-4-yl)piperazin-1-yl]-N-(4-phenoxyphenyl)formamide
PubChem CID87672941
Molecular FormulaC29H27N5O4
Molecular Weight509.57 g/mol
Exact Mass509.21
IUPAC NameN-[4-(6-methoxy-7-prop-2-ynoxyquinazolin-4-yl)piperazin-1-yl]-N-(4-phenoxyphenyl)formamide
SMILESC#CCOc1cc2ncnc(N3CCN(N(C=O)c4ccc(Oc5ccccc5)cc4)CC3)c2cc1OC
InChIInChI=1S/C29H27N5O4/c1-3-17-37-28-19-26-25(18-27(28)36-2)29(31-20-30-26)32-13-15-33(16-14-32)34(21-35)22-9-11-24(12-10-22)38-23-7-5-4-6-8-23/h1,4-12,18-21H,13-17H2,2H3
InChIKeyDZWUDZYRCNRXTH-UHFFFAOYSA-N
XLogP4.14
TPSA80.26 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.57
LogP ≤ 54.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

4-(6-methoxy-7-prop-2-enoxyquinazolin-4-yl)-N-(4-phenoxyphenyl)piperazine-1-carboxamide
CID 10118413
N-[4-(6,7-dimethoxyquinazolin-4-yl)piperidin-1-yl]-N-phenylformamide
CID 174565011
4-(6-methoxy-7-prop-2-ynoxyquinazolin-4-yl)-N-(4-propan-2-yloxyphenyl)piperazine-1-carboxamide
CID 10184004
4-(6-methoxy-7-propoxyquinazolin-4-yl)-N-(4-phenoxyphenyl)piperazine-1-carboxamide
CID 11752632
N-[4-[7-(2-hydroxy-1-piperidin-3-ylpropoxy)-6-methoxyquinazolin-4-yl]piperazin-1-yl]-N-(4-propan-2-yloxyphenyl)formamide
CID 87174793
4-(6-methoxy-7-phenylmethoxyquinazolin-4-yl)piperazine-1-carboxylic acid
CID 22707591
N-[4-[6-methoxy-7-[3-(2-methylpropylsulfonyl)propoxy]quinazolin-4-yl]piperazin-1-yl]-N-(4-propan-2-yloxyphenyl)formamide;4-[6-methoxy-7-(3-propylsulfonylpropoxy)quinazolin-4-yl]-N-(4-propan-2-yloxyphenyl)piperazine-1-carboxamide
CID 87987429
4-[6,7-bis(2-methoxyethoxy)quinazolin-4-yl]-N-(4-phenoxyphenyl)piperazine-1-carboxamide
CID 10166902
4-(6-ethoxy-7-methoxyquinazolin-4-yl)piperazine-1-carboxylic acid
CID 22707631
[4-(6,7-dimethoxyquinazolin-4-yl)piperazin-1-yl]methylidenevanadium
CID 22954242
4-(6,7-dimethoxyquinazolin-4-yl)-N-[4-(2-methoxyphenoxy)phenyl]piperazine-1-carboxamide
CID 10973305
4-chloro-7-methoxy-6-prop-2-ynoxyquinazoline
CID 87139152

Frequently Asked Questions

What is the IUPAC name of N-[4-(6-methoxy-7-prop-2-ynoxyquinazolin-4-yl)piperazin-1-yl]-N-(4-phenoxyphenyl)formamide?
The IUPAC name of N-[4-(6-methoxy-7-prop-2-ynoxyquinazolin-4-yl)piperazin-1-yl]-N-(4-phenoxyphenyl)formamide (CID 87672941) is N-[4-(6-methoxy-7-prop-2-ynoxyquinazolin-4-yl)piperazin-1-yl]-N-(4-phenoxyphenyl)formamide.
What is the SMILES notation for N-[4-(6-methoxy-7-prop-2-ynoxyquinazolin-4-yl)piperazin-1-yl]-N-(4-phenoxyphenyl)formamide?
The canonical SMILES for N-[4-(6-methoxy-7-prop-2-ynoxyquinazolin-4-yl)piperazin-1-yl]-N-(4-phenoxyphenyl)formamide is C#CCOc1cc2ncnc(N3CCN(N(C=O)c4ccc(Oc5ccccc5)cc4)CC3)c2cc1OC.
What is the InChIKey of N-[4-(6-methoxy-7-prop-2-ynoxyquinazolin-4-yl)piperazin-1-yl]-N-(4-phenoxyphenyl)formamide?
The InChIKey is DZWUDZYRCNRXTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27N5O4/c1-3-17-37-28-19-26-25(18-27(28)36-2)29(31-20-30-26)32-13-15-33(16-14-32)34(21-35)22-9-11-24(12-10-22)38-23-7-5-4-6-8-23/h1,4-12,18-21H,13-17H2,2H3.
What are the key properties of N-[4-(6-methoxy-7-prop-2-ynoxyquinazolin-4-yl)piperazin-1-yl]-N-(4-phenoxyphenyl)formamide?
N-[4-(6-methoxy-7-prop-2-ynoxyquinazolin-4-yl)piperazin-1-yl]-N-(4-phenoxyphenyl)formamide has a molecular weight of 509.57 g/mol, XLogP of 4.14, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(6-methoxy-7-prop-2-ynoxyquinazolin-4-yl)piperazin-1-yl]-N-(4-phenoxyphenyl)formamide is sourced from PubChem (CID 87672941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).