N-[(1S,2Z,4E)-4-[2-[4-(4-formylpiperazin-1-yl)anilino]pyrimidin-4-yl]-1,7-dimethylcycloocta-2,4,7-trien-1-yl]oxolane-2-carboxamide;pyrrolidine

C34H45N7O3 — CID 143521004

IUPACN-[(1S,2Z,4E)-4-[2-[4-(4-formylpiperazin-1-yl)anilino]pyrimidin-4-yl]-1,7-dimethylcycloocta-2,4,7-trien-1-yl]oxolane-2-carboxamide;pyrrolidine
SMILESC1CCNC1.CC1=C[C@@](C)(NC(=O)C2CCCO2)/C=C\C(c2ccnc(Nc3ccc(N4CCN(C=O)CC4)cc3)n2)=C/C1
InChIInChI=1S/C30H36N6O3.C4H9N/c1-22-5-6-23(11-13-30(2,20-22)34-28(38)27-4-3-19-39-27)26-12-14-31-29(33-26)32-24-7-9-25(10-8-24)36-17-15-35(21-37)16-18-36;1-2-4-5-3-1/h6-14,20-21,27H,3-5,15-19H2,1-2H3,(H,34,38)(H,31,32,33);5H,1-4H2/b13-11-,22-20?,23-6+;/t27?,30-;/m0./s1
InChIKeyAKULZNKQWFYTEZ-LYVZRIAYSA-N
MW599.78 g/mol
LogP4.21
Rot. Bonds7

About N-[(1S,2Z,4E)-4-[2-[4-(4-formylpiperazin-1-yl)anilino]pyrimidin-4-yl]-1,7-dimethylcycloocta-2,4,7-trien-1-yl]oxolane-2-carboxamide;pyrrolidine

N-[(1S,2Z,4E)-4-[2-[4-(4-formylpiperazin-1-yl)anilino]pyrimidin-4-yl]-1,7-dimethylcycloocta-2,4,7-trien-1-yl]oxolane-2-carboxamide;pyrrolidine (PubChem CID 143521004) has the molecular formula C34H45N7O3 and a molecular weight of 599.78 g/mol. Its IUPAC name is N-[(1S,2Z,4E)-4-[2-[4-(4-formylpiperazin-1-yl)anilino]pyrimidin-4-yl]-1,7-dimethylcycloocta-2,4,7-trien-1-yl]oxolane-2-carboxamide;pyrrolidine.

Molecular Properties

Compound NameN-[(1S,2Z,4E)-4-[2-[4-(4-formylpiperazin-1-yl)anilino]pyrimidin-4-yl]-1,7-dimethylcycloocta-2,4,7-trien-1-yl]oxolane-2-carboxamide;pyrrolidine
PubChem CID143521004
Molecular FormulaC34H45N7O3
Molecular Weight599.78 g/mol
Exact Mass599.36
IUPAC NameN-[(1S,2Z,4E)-4-[2-[4-(4-formylpiperazin-1-yl)anilino]pyrimidin-4-yl]-1,7-dimethylcycloocta-2,4,7-trien-1-yl]oxolane-2-carboxamide;pyrrolidine
SMILESC1CCNC1.CC1=C[C@@](C)(NC(=O)C2CCCO2)/C=C\C(c2ccnc(Nc3ccc(N4CCN(C=O)CC4)cc3)n2)=C/C1
InChIInChI=1S/C30H36N6O3.C4H9N/c1-22-5-6-23(11-13-30(2,20-22)34-28(38)27-4-3-19-39-27)26-12-14-31-29(33-26)32-24-7-9-25(10-8-24)36-17-15-35(21-37)16-18-36;1-2-4-5-3-1/h6-14,20-21,27H,3-5,15-19H2,1-2H3,(H,34,38)(H,31,32,33);5H,1-4H2/b13-11-,22-20?,23-6+;/t27?,30-;/m0./s1
InChIKeyAKULZNKQWFYTEZ-LYVZRIAYSA-N
XLogP4.21
TPSA111.72 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500599.78
LogP ≤ 54.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze N-[(1S,2Z,4E)-4-[2-[4-(4-formylpiperazin-1-yl)anilino]pyrimidin-4-yl]-1,7-dimethylcycloocta-2,4,7-trien-1-yl]oxolane-2-carboxamide;pyrrolidine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethane;N-[(1Z,4E,6Z)-5-[2-[4-(4-formylpiperazin-1-yl)anilino]pyrimidin-4-yl]octa-1,4,6-trienyl]oxolane-2-carboxamide;pyrrolidine
CID 143521094
N-[5-(4-formylpiperazin-1-yl)-2-pyridinyl]oxolane-2-carboxamide
CID 113026042
4-[2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]piperazine-1-carbaldehyde
CID 112888637
2-cyclopropyl-1-[4-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]phenyl]ethanone
CID 157060692
(2R)-N-[4-[2-(4-piperazin-1-ylanilino)pyrimidin-4-yl]phenyl]pyrrolidine-2-carboxamide
CID 70315153
N-[4-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]phenyl]cyclohexanecarboxamide
CID 159909500
4-[4-[2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]piperazin-1-yl]benzamide;piperazine
CID 174974532
(2R)-1-tert-butyl-2-[[4-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]phenyl]carbamoyl]pyrrolidin-1-ium-1-carboxylic acid
CID 87724908
4-(4-methylphenyl)-N-(4-morpholin-4-ylphenyl)pyrimidin-2-amine
CID 145490173
N-[5-(4-pyrrolidin-1-ylanilino)-2-pyridinyl]oxolane-2-carboxamide
CID 113035628
(2R)-N-(4-morpholin-4-ylphenyl)oxolane-2-carboxamide
CID 2476290
N-[4-[2-[4-[4-[3-(dimethylamino)-2,2-dimethylpropyl]piperazin-1-yl]anilino]pyrimidin-4-yl]phenyl]pyrrolidine-2-carboxamide
CID 69023314

Frequently Asked Questions

What is the IUPAC name of N-[(1S,2Z,4E)-4-[2-[4-(4-formylpiperazin-1-yl)anilino]pyrimidin-4-yl]-1,7-dimethylcycloocta-2,4,7-trien-1-yl]oxolane-2-carboxamide;pyrrolidine?
The IUPAC name of N-[(1S,2Z,4E)-4-[2-[4-(4-formylpiperazin-1-yl)anilino]pyrimidin-4-yl]-1,7-dimethylcycloocta-2,4,7-trien-1-yl]oxolane-2-carboxamide;pyrrolidine (CID 143521004) is N-[(1S,2Z,4E)-4-[2-[4-(4-formylpiperazin-1-yl)anilino]pyrimidin-4-yl]-1,7-dimethylcycloocta-2,4,7-trien-1-yl]oxolane-2-carboxamide;pyrrolidine.
What is the SMILES notation for N-[(1S,2Z,4E)-4-[2-[4-(4-formylpiperazin-1-yl)anilino]pyrimidin-4-yl]-1,7-dimethylcycloocta-2,4,7-trien-1-yl]oxolane-2-carboxamide;pyrrolidine?
The canonical SMILES for N-[(1S,2Z,4E)-4-[2-[4-(4-formylpiperazin-1-yl)anilino]pyrimidin-4-yl]-1,7-dimethylcycloocta-2,4,7-trien-1-yl]oxolane-2-carboxamide;pyrrolidine is C1CCNC1.CC1=C[C@@](C)(NC(=O)C2CCCO2)/C=C\C(c2ccnc(Nc3ccc(N4CCN(C=O)CC4)cc3)n2)=C/C1.
What is the InChIKey of N-[(1S,2Z,4E)-4-[2-[4-(4-formylpiperazin-1-yl)anilino]pyrimidin-4-yl]-1,7-dimethylcycloocta-2,4,7-trien-1-yl]oxolane-2-carboxamide;pyrrolidine?
The InChIKey is AKULZNKQWFYTEZ-LYVZRIAYSA-N. The full InChI is InChI=1S/C30H36N6O3.C4H9N/c1-22-5-6-23(11-13-30(2,20-22)34-28(38)27-4-3-19-39-27)26-12-14-31-29(33-26)32-24-7-9-25(10-8-24)36-17-15-35(21-37)16-18-36;1-2-4-5-3-1/h6-14,20-21,27H,3-5,15-19H2,1-2H3,(H,34,38)(H,31,32,33);5H,1-4H2/b13-11-,22-20?,23-6+;/t27?,30-;/m0./s1.
What are the key properties of N-[(1S,2Z,4E)-4-[2-[4-(4-formylpiperazin-1-yl)anilino]pyrimidin-4-yl]-1,7-dimethylcycloocta-2,4,7-trien-1-yl]oxolane-2-carboxamide;pyrrolidine?
N-[(1S,2Z,4E)-4-[2-[4-(4-formylpiperazin-1-yl)anilino]pyrimidin-4-yl]-1,7-dimethylcycloocta-2,4,7-trien-1-yl]oxolane-2-carboxamide;pyrrolidine has a molecular weight of 599.78 g/mol, XLogP of 4.21, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S,2Z,4E)-4-[2-[4-(4-formylpiperazin-1-yl)anilino]pyrimidin-4-yl]-1,7-dimethylcycloocta-2,4,7-trien-1-yl]oxolane-2-carboxamide;pyrrolidine is sourced from PubChem (CID 143521004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).