5-methoxy-2-[4-(4-pyrrolidin-1-ylbutylamino)quinazolin-2-yl]-1H-indole-3-carbaldehyde

C26H29N5O2 — CID 146673075

IUPAC5-methoxy-2-[4-(4-pyrrolidin-1-ylbutylamino)quinazolin-2-yl]-1H-indole-3-carbaldehyde
SMILESCOc1ccc2[nH]c(-c3nc(NCCCCN4CCCC4)c4ccccc4n3)c(C=O)c2c1
InChIInChI=1S/C26H29N5O2/c1-33-18-10-11-23-20(16-18)21(17-32)24(28-23)26-29-22-9-3-2-8-19(22)25(30-26)27-12-4-5-13-31-14-6-7-15-31/h2-3,8-11,16-17,28H,4-7,12-15H2,1H3,(H,27,29,30)
InChIKeyHPSVWLBMFVRSNF-UHFFFAOYSA-N
MW443.55 g/mol
LogP4.89
Rot. Bonds9

About 5-methoxy-2-[4-(4-pyrrolidin-1-ylbutylamino)quinazolin-2-yl]-1H-indole-3-carbaldehyde

5-methoxy-2-[4-(4-pyrrolidin-1-ylbutylamino)quinazolin-2-yl]-1H-indole-3-carbaldehyde (PubChem CID 146673075) has the molecular formula C26H29N5O2 and a molecular weight of 443.55 g/mol. Its IUPAC name is 5-methoxy-2-[4-(4-pyrrolidin-1-ylbutylamino)quinazolin-2-yl]-1H-indole-3-carbaldehyde.

Molecular Properties

Compound Name5-methoxy-2-[4-(4-pyrrolidin-1-ylbutylamino)quinazolin-2-yl]-1H-indole-3-carbaldehyde
PubChem CID146673075
Molecular FormulaC26H29N5O2
Molecular Weight443.55 g/mol
Exact Mass443.23
IUPAC Name5-methoxy-2-[4-(4-pyrrolidin-1-ylbutylamino)quinazolin-2-yl]-1H-indole-3-carbaldehyde
SMILESCOc1ccc2[nH]c(-c3nc(NCCCCN4CCCC4)c4ccccc4n3)c(C=O)c2c1
InChIInChI=1S/C26H29N5O2/c1-33-18-10-11-23-20(16-18)21(17-32)24(28-23)26-29-22-9-3-2-8-19(22)25(30-26)27-12-4-5-13-31-14-6-7-15-31/h2-3,8-11,16-17,28H,4-7,12-15H2,1H3,(H,27,29,30)
InChIKeyHPSVWLBMFVRSNF-UHFFFAOYSA-N
XLogP4.89
TPSA83.14 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.55
LogP ≤ 54.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[(E)-2-(4-methoxyphenyl)ethenyl]-N-[3-(4-methylpiperazin-1-yl)propyl]quinazolin-4-amine
CID 121453138
2-chloro-N-(3-pyrrolidin-1-ylpropyl)quinazolin-4-amine
CID 12703170
2-(4-methoxyphenyl)-N-(2-morpholin-4-ylethyl)quinazolin-4-amine
CID 20963131
2-phenyl-N-(2-piperidin-1-ylethyl)quinazolin-4-amine
CID 66901625
4-(3-piperidin-1-ylpropylamino)-1H-quinazoline-2-thione
CID 119103709
N-[2-(4-methoxyphenyl)ethyl]-2-(pyrrolidin-1-ylmethyl)quinazolin-4-amine
CID 21004071
2-(4-chlorophenyl)-N-[3-(4-propylpiperazin-1-yl)propyl]quinazolin-4-amine
CID 20963288
6,7-dimethoxy-2-naphthalen-2-yl-N-[6-(4-phenylpiperazin-1-yl)hexyl]quinazolin-4-amine
CID 10303570
N-[5-(4-ethylpiperazin-1-yl)pentyl]-6,7-dimethoxy-2-naphthalen-2-ylquinazolin-4-amine
CID 10229490
6-methoxy-2-(4-methoxyphenyl)-N-(2-morpholin-4-ylethyl)quinazolin-4-amine
CID 171352054
2-(4-methoxyphenyl)-N-(2-morpholin-4-ylsulfonylethyl)quinazolin-4-amine
CID 171356984
2-methyl-N-(3-piperidin-1-ylpropyl)quinolin-4-amine
CID 10859009

Frequently Asked Questions

What is the IUPAC name of 5-methoxy-2-[4-(4-pyrrolidin-1-ylbutylamino)quinazolin-2-yl]-1H-indole-3-carbaldehyde?
The IUPAC name of 5-methoxy-2-[4-(4-pyrrolidin-1-ylbutylamino)quinazolin-2-yl]-1H-indole-3-carbaldehyde (CID 146673075) is 5-methoxy-2-[4-(4-pyrrolidin-1-ylbutylamino)quinazolin-2-yl]-1H-indole-3-carbaldehyde.
What is the SMILES notation for 5-methoxy-2-[4-(4-pyrrolidin-1-ylbutylamino)quinazolin-2-yl]-1H-indole-3-carbaldehyde?
The canonical SMILES for 5-methoxy-2-[4-(4-pyrrolidin-1-ylbutylamino)quinazolin-2-yl]-1H-indole-3-carbaldehyde is COc1ccc2[nH]c(-c3nc(NCCCCN4CCCC4)c4ccccc4n3)c(C=O)c2c1.
What is the InChIKey of 5-methoxy-2-[4-(4-pyrrolidin-1-ylbutylamino)quinazolin-2-yl]-1H-indole-3-carbaldehyde?
The InChIKey is HPSVWLBMFVRSNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N5O2/c1-33-18-10-11-23-20(16-18)21(17-32)24(28-23)26-29-22-9-3-2-8-19(22)25(30-26)27-12-4-5-13-31-14-6-7-15-31/h2-3,8-11,16-17,28H,4-7,12-15H2,1H3,(H,27,29,30).
What are the key properties of 5-methoxy-2-[4-(4-pyrrolidin-1-ylbutylamino)quinazolin-2-yl]-1H-indole-3-carbaldehyde?
5-methoxy-2-[4-(4-pyrrolidin-1-ylbutylamino)quinazolin-2-yl]-1H-indole-3-carbaldehyde has a molecular weight of 443.55 g/mol, XLogP of 4.89, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methoxy-2-[4-(4-pyrrolidin-1-ylbutylamino)quinazolin-2-yl]-1H-indole-3-carbaldehyde is sourced from PubChem (CID 146673075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).