4-(2-hydroxyethyl)-N-(3-morpholin-4-ylpropyl)-1-[4-(1-phenylethylamino)quinazolin-6-yl]pyrrole-3-carboxamide

C30H36N6O3 — CID 25176772

IUPAC4-(2-hydroxyethyl)-N-(3-morpholin-4-ylpropyl)-1-[4-(1-phenylethylamino)quinazolin-6-yl]pyrrole-3-carboxamide
SMILESCC(Nc1ncnc2ccc(-n3cc(CCO)c(C(=O)NCCCN4CCOCC4)c3)cc12)c1ccccc1
InChIInChI=1S/C30H36N6O3/c1-22(23-6-3-2-4-7-23)34-29-26-18-25(8-9-28(26)32-21-33-29)36-19-24(10-15-37)27(20-36)30(38)31-11-5-12-35-13-16-39-17-14-35/h2-4,6-9,18-22,37H,5,10-17H2,1H3,(H,31,38)(H,32,33,34)
InChIKeyZOSQZFVNVVOTMY-UHFFFAOYSA-N
MW528.66 g/mol
LogP3.58
Rot. Bonds11

About 4-(2-hydroxyethyl)-N-(3-morpholin-4-ylpropyl)-1-[4-(1-phenylethylamino)quinazolin-6-yl]pyrrole-3-carboxamide

4-(2-hydroxyethyl)-N-(3-morpholin-4-ylpropyl)-1-[4-(1-phenylethylamino)quinazolin-6-yl]pyrrole-3-carboxamide (PubChem CID 25176772) has the molecular formula C30H36N6O3 and a molecular weight of 528.66 g/mol. Its IUPAC name is 4-(2-hydroxyethyl)-N-(3-morpholin-4-ylpropyl)-1-[4-(1-phenylethylamino)quinazolin-6-yl]pyrrole-3-carboxamide.

Molecular Properties

Compound Name4-(2-hydroxyethyl)-N-(3-morpholin-4-ylpropyl)-1-[4-(1-phenylethylamino)quinazolin-6-yl]pyrrole-3-carboxamide
PubChem CID25176772
Molecular FormulaC30H36N6O3
Molecular Weight528.66 g/mol
Exact Mass528.28
IUPAC Name4-(2-hydroxyethyl)-N-(3-morpholin-4-ylpropyl)-1-[4-(1-phenylethylamino)quinazolin-6-yl]pyrrole-3-carboxamide
SMILESCC(Nc1ncnc2ccc(-n3cc(CCO)c(C(=O)NCCCN4CCOCC4)c3)cc12)c1ccccc1
InChIInChI=1S/C30H36N6O3/c1-22(23-6-3-2-4-7-23)34-29-26-18-25(8-9-28(26)32-21-33-29)36-19-24(10-15-37)27(20-36)30(38)31-11-5-12-35-13-16-39-17-14-35/h2-4,6-9,18-22,37H,5,10-17H2,1H3,(H,31,38)(H,32,33,34)
InChIKeyZOSQZFVNVVOTMY-UHFFFAOYSA-N
XLogP3.58
TPSA104.54 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.66
LogP ≤ 53.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

4-(2-hydroxyethyl)-1-[4-(1-phenylethylamino)quinazolin-6-yl]-N-(2-piperidin-1-ylethyl)pyrrole-3-carboxamide
CID 25177898
1-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]quinazolin-6-yl]-4-(2-hydroxyethyl)-N-(2-morpholin-4-ylethyl)pyrrole-3-carboxamide
CID 143748526
1-(3-morpholin-4-ylpropyl)-8-[[(1R)-1-phenylethyl]amino]-[1,3]oxazolo[4,5-g]quinazolin-2-one
CID 70682363
1-(3-morpholin-4-ylpropyl)-8-[[(1S)-1-phenylethyl]amino]-[1,3]oxazolo[4,5-g]quinazolin-2-one
CID 70694948
(E)-4,4-difluoro-7-morpholin-4-yl-N-[4-(1-phenylethylamino)pyrido[3,4-d]pyrimidin-6-yl]hept-2-enamide
CID 18176190
N-(3-morpholin-4-ylpropyl)-2-propan-2-ylbenzamide
CID 143519809
N-(2-morpholin-4-ylethyl)-2-(1-phenylethylamino)pyrimidine-4-carboxamide
CID 109301556
N-(3-morpholin-4-ylpropyl)-1-[6-[[(1S)-1-phenylethyl]amino]pyrazin-2-yl]benzimidazole-5-carboxamide
CID 10368118
N-(3-morpholin-4-ylpropyl)-1-propan-2-ylindole-3-carboxamide
CID 71701659
6-methyl-N-(3-morpholin-4-ylpropyl)-2-(4-propan-2-ylphenyl)quinoline-4-carboxamide
CID 3500045
1-methyl-N-(3-morpholin-4-ylpropyl)pyrrolo[2,3-b]pyridine-3-carboxamide
CID 53162858
2-N-(2-morpholin-4-ylethyl)-6-N-(1-phenylethyl)pyridine-2,6-dicarboxamide
CID 109096436

Frequently Asked Questions

What is the IUPAC name of 4-(2-hydroxyethyl)-N-(3-morpholin-4-ylpropyl)-1-[4-(1-phenylethylamino)quinazolin-6-yl]pyrrole-3-carboxamide?
The IUPAC name of 4-(2-hydroxyethyl)-N-(3-morpholin-4-ylpropyl)-1-[4-(1-phenylethylamino)quinazolin-6-yl]pyrrole-3-carboxamide (CID 25176772) is 4-(2-hydroxyethyl)-N-(3-morpholin-4-ylpropyl)-1-[4-(1-phenylethylamino)quinazolin-6-yl]pyrrole-3-carboxamide.
What is the SMILES notation for 4-(2-hydroxyethyl)-N-(3-morpholin-4-ylpropyl)-1-[4-(1-phenylethylamino)quinazolin-6-yl]pyrrole-3-carboxamide?
The canonical SMILES for 4-(2-hydroxyethyl)-N-(3-morpholin-4-ylpropyl)-1-[4-(1-phenylethylamino)quinazolin-6-yl]pyrrole-3-carboxamide is CC(Nc1ncnc2ccc(-n3cc(CCO)c(C(=O)NCCCN4CCOCC4)c3)cc12)c1ccccc1.
What is the InChIKey of 4-(2-hydroxyethyl)-N-(3-morpholin-4-ylpropyl)-1-[4-(1-phenylethylamino)quinazolin-6-yl]pyrrole-3-carboxamide?
The InChIKey is ZOSQZFVNVVOTMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36N6O3/c1-22(23-6-3-2-4-7-23)34-29-26-18-25(8-9-28(26)32-21-33-29)36-19-24(10-15-37)27(20-36)30(38)31-11-5-12-35-13-16-39-17-14-35/h2-4,6-9,18-22,37H,5,10-17H2,1H3,(H,31,38)(H,32,33,34).
What are the key properties of 4-(2-hydroxyethyl)-N-(3-morpholin-4-ylpropyl)-1-[4-(1-phenylethylamino)quinazolin-6-yl]pyrrole-3-carboxamide?
4-(2-hydroxyethyl)-N-(3-morpholin-4-ylpropyl)-1-[4-(1-phenylethylamino)quinazolin-6-yl]pyrrole-3-carboxamide has a molecular weight of 528.66 g/mol, XLogP of 3.58, 11 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-hydroxyethyl)-N-(3-morpholin-4-ylpropyl)-1-[4-(1-phenylethylamino)quinazolin-6-yl]pyrrole-3-carboxamide is sourced from PubChem (CID 25176772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).