(3aR,6aR)-N-[4-(3-ethynylanilino)-7-methoxyquinazolin-6-yl]-N-methyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrole-5-carboxamide

C25H26N6O2 — CID 87083548

IUPAC(3aR,6aR)-N-[4-(3-ethynylanilino)-7-methoxyquinazolin-6-yl]-N-methyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrole-5-carboxamide
SMILESC#Cc1cccc(Nc2ncnc3cc(OC)c(N(C)C(=O)N4C[C@H]5CCN[C@H]5C4)cc23)c1
InChIInChI=1S/C25H26N6O2/c1-4-16-6-5-7-18(10-16)29-24-19-11-22(23(33-3)12-20(19)27-15-28-24)30(2)25(32)31-13-17-8-9-26-21(17)14-31/h1,5-7,10-12,15,17,21,26H,8-9,13-14H2,2-3H3,(H,27,28,29)/t17-,21+/m1/s1
InChIKeyGBDULAIJKPRAPS-UTKZUKDTSA-N
MW442.52 g/mol
LogP3.21
Rot. Bonds4

About (3aR,6aR)-N-[4-(3-ethynylanilino)-7-methoxyquinazolin-6-yl]-N-methyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrole-5-carboxamide

(3aR,6aR)-N-[4-(3-ethynylanilino)-7-methoxyquinazolin-6-yl]-N-methyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrole-5-carboxamide (PubChem CID 87083548) has the molecular formula C25H26N6O2 and a molecular weight of 442.52 g/mol. Its IUPAC name is (3aR,6aR)-N-[4-(3-ethynylanilino)-7-methoxyquinazolin-6-yl]-N-methyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrole-5-carboxamide.

Molecular Properties

Compound Name(3aR,6aR)-N-[4-(3-ethynylanilino)-7-methoxyquinazolin-6-yl]-N-methyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrole-5-carboxamide
PubChem CID87083548
Molecular FormulaC25H26N6O2
Molecular Weight442.52 g/mol
Exact Mass442.21
IUPAC Name(3aR,6aR)-N-[4-(3-ethynylanilino)-7-methoxyquinazolin-6-yl]-N-methyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrole-5-carboxamide
SMILESC#Cc1cccc(Nc2ncnc3cc(OC)c(N(C)C(=O)N4C[C@H]5CCN[C@H]5C4)cc23)c1
InChIInChI=1S/C25H26N6O2/c1-4-16-6-5-7-18(10-16)29-24-19-11-22(23(33-3)12-20(19)27-15-28-24)30(2)25(32)31-13-17-8-9-26-21(17)14-31/h1,5-7,10-12,15,17,21,26H,8-9,13-14H2,2-3H3,(H,27,28,29)/t17-,21+/m1/s1
InChIKeyGBDULAIJKPRAPS-UTKZUKDTSA-N
XLogP3.21
TPSA82.62 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.52
LogP ≤ 53.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (3aR,6aR)-N-[4-(3-ethynylanilino)-7-methoxyquinazolin-6-yl]-N-methyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrole-5-carboxamide with MolForge

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Related Compounds

2-[4-(3-ethynylanilino)-7-methoxyquinazolin-6-yl]-1-(2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)ethanone
CID 158033595
N-[4-(3-ethynylanilino)-7-methoxyquinazolin-6-yl]piperidine-1-carboxamide
CID 44600598
4-chloro-6,7-dimethoxyquinazoline;N-(3-ethynylphenyl)-6,7-dimethoxyquinazolin-4-amine;hydrochloride
CID 162132329
N-[4-(3-ethynylanilino)-7-methoxyquinazolin-6-yl]-N'-hydroxypentanediamide
CID 24945370
N-[4-(3-ethynylanilino)-7-methoxyquinazolin-6-yl]-2-(4-methylpiperazin-1-yl)acetamide
CID 59142757
methyl 4-[7-ethoxy-4-(3-ethynylanilino)quinazolin-6-yl]oxypiperidine-1-carboxylate
CID 58896691
N-[4-[4-(3-ethynylanilino)-7-methoxyquinazolin-6-yl]oxycyclohexyl]-2-hydroxyacetamide
CID 58294929
N-(3-ethynylphenyl)-7-(2-methoxyethoxy)-6-(2-(111C)methoxyethoxy)quinazolin-4-amine
CID 44625620
methyl 4-(3-ethynylanilino)quinazoline-6-carboxylate;hydrochloride
CID 18925071
N-(3-ethynylphenyl)-6,7-bis(2-methoxyethoxy)quinazolin-4-amine;silver
CID 175128959
8-[4-(3-ethynylanilino)-7-methoxyquinazolin-6-yl]oxy-1-hydroxy-3-methyloctan-2-one
CID 58172554
7-[4-(3-ethynylanilino)-6-methoxyquinazolin-7-yl]oxy-1-hydroxyheptan-2-one
CID 58172517

Frequently Asked Questions

What is the IUPAC name of (3aR,6aR)-N-[4-(3-ethynylanilino)-7-methoxyquinazolin-6-yl]-N-methyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrole-5-carboxamide?
The IUPAC name of (3aR,6aR)-N-[4-(3-ethynylanilino)-7-methoxyquinazolin-6-yl]-N-methyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrole-5-carboxamide (CID 87083548) is (3aR,6aR)-N-[4-(3-ethynylanilino)-7-methoxyquinazolin-6-yl]-N-methyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrole-5-carboxamide.
What is the SMILES notation for (3aR,6aR)-N-[4-(3-ethynylanilino)-7-methoxyquinazolin-6-yl]-N-methyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrole-5-carboxamide?
The canonical SMILES for (3aR,6aR)-N-[4-(3-ethynylanilino)-7-methoxyquinazolin-6-yl]-N-methyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrole-5-carboxamide is C#Cc1cccc(Nc2ncnc3cc(OC)c(N(C)C(=O)N4C[C@H]5CCN[C@H]5C4)cc23)c1.
What is the InChIKey of (3aR,6aR)-N-[4-(3-ethynylanilino)-7-methoxyquinazolin-6-yl]-N-methyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrole-5-carboxamide?
The InChIKey is GBDULAIJKPRAPS-UTKZUKDTSA-N. The full InChI is InChI=1S/C25H26N6O2/c1-4-16-6-5-7-18(10-16)29-24-19-11-22(23(33-3)12-20(19)27-15-28-24)30(2)25(32)31-13-17-8-9-26-21(17)14-31/h1,5-7,10-12,15,17,21,26H,8-9,13-14H2,2-3H3,(H,27,28,29)/t17-,21+/m1/s1.
What are the key properties of (3aR,6aR)-N-[4-(3-ethynylanilino)-7-methoxyquinazolin-6-yl]-N-methyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrole-5-carboxamide?
(3aR,6aR)-N-[4-(3-ethynylanilino)-7-methoxyquinazolin-6-yl]-N-methyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrole-5-carboxamide has a molecular weight of 442.52 g/mol, XLogP of 3.21, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6aR)-N-[4-(3-ethynylanilino)-7-methoxyquinazolin-6-yl]-N-methyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrole-5-carboxamide is sourced from PubChem (CID 87083548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).