(4-tert-butylcyclohexa-1,3-dien-1-yl)-[5-[5-fluoro-2-[[4-(2-methoxyethoxy)phenyl]methylamino]pyrimidin-4-yl]-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]methanone

C32H42FN5O3 — CID 155298506

IUPAC(4-tert-butylcyclohexa-1,3-dien-1-yl)-[5-[5-fluoro-2-[[4-(2-methoxyethoxy)phenyl]methylamino]pyrimidin-4-yl]-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]methanone
SMILESCOCCOc1ccc(CNc2ncc(F)c(N3CCC4C(CCN4C(=O)C4=CC=C(C(C)(C)C)CC4)C3)n2)cc1
InChIInChI=1S/C32H42FN5O3/c1-32(2,3)25-9-7-23(8-10-25)30(39)38-16-13-24-21-37(15-14-28(24)38)29-27(33)20-35-31(36-29)34-19-22-5-11-26(12-6-22)41-18-17-40-4/h5-7,9,11-12,20,24,28H,8,10,13-19,21H2,1-4H3,(H,34,35,36)
InChIKeyUINODWYRSIBPLA-UHFFFAOYSA-N
MW563.72 g/mol
LogP5.37
Rot. Bonds9

About (4-tert-butylcyclohexa-1,3-dien-1-yl)-[5-[5-fluoro-2-[[4-(2-methoxyethoxy)phenyl]methylamino]pyrimidin-4-yl]-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]methanone

(4-tert-butylcyclohexa-1,3-dien-1-yl)-[5-[5-fluoro-2-[[4-(2-methoxyethoxy)phenyl]methylamino]pyrimidin-4-yl]-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]methanone (PubChem CID 155298506) has the molecular formula C32H42FN5O3 and a molecular weight of 563.72 g/mol. Its IUPAC name is (4-tert-butylcyclohexa-1,3-dien-1-yl)-[5-[5-fluoro-2-[[4-(2-methoxyethoxy)phenyl]methylamino]pyrimidin-4-yl]-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]methanone.

Molecular Properties

Compound Name(4-tert-butylcyclohexa-1,3-dien-1-yl)-[5-[5-fluoro-2-[[4-(2-methoxyethoxy)phenyl]methylamino]pyrimidin-4-yl]-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]methanone
PubChem CID155298506
Molecular FormulaC32H42FN5O3
Molecular Weight563.72 g/mol
Exact Mass563.33
IUPAC Name(4-tert-butylcyclohexa-1,3-dien-1-yl)-[5-[5-fluoro-2-[[4-(2-methoxyethoxy)phenyl]methylamino]pyrimidin-4-yl]-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]methanone
SMILESCOCCOc1ccc(CNc2ncc(F)c(N3CCC4C(CCN4C(=O)C4=CC=C(C(C)(C)C)CC4)C3)n2)cc1
InChIInChI=1S/C32H42FN5O3/c1-32(2,3)25-9-7-23(8-10-25)30(39)38-16-13-24-21-37(15-14-28(24)38)29-27(33)20-35-31(36-29)34-19-22-5-11-26(12-6-22)41-18-17-40-4/h5-7,9,11-12,20,24,28H,8,10,13-19,21H2,1-4H3,(H,34,35,36)
InChIKeyUINODWYRSIBPLA-UHFFFAOYSA-N
XLogP5.37
TPSA79.82 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500563.72
LogP ≤ 55.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (4-tert-butylcyclohexa-1,3-dien-1-yl)-[5-[5-fluoro-2-[[4-(2-methoxyethoxy)phenyl]methylamino]pyrimidin-4-yl]-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4-tert-butylcyclohexa-1,3-dien-1-yl)-[5-[5-fluoro-2-[[4-(2-methoxyethoxy)phenyl]methylamino]pyrimidin-4-yl]-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]methanone?
The IUPAC name of (4-tert-butylcyclohexa-1,3-dien-1-yl)-[5-[5-fluoro-2-[[4-(2-methoxyethoxy)phenyl]methylamino]pyrimidin-4-yl]-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]methanone (CID 155298506) is (4-tert-butylcyclohexa-1,3-dien-1-yl)-[5-[5-fluoro-2-[[4-(2-methoxyethoxy)phenyl]methylamino]pyrimidin-4-yl]-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]methanone.
What is the SMILES notation for (4-tert-butylcyclohexa-1,3-dien-1-yl)-[5-[5-fluoro-2-[[4-(2-methoxyethoxy)phenyl]methylamino]pyrimidin-4-yl]-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]methanone?
The canonical SMILES for (4-tert-butylcyclohexa-1,3-dien-1-yl)-[5-[5-fluoro-2-[[4-(2-methoxyethoxy)phenyl]methylamino]pyrimidin-4-yl]-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]methanone is COCCOc1ccc(CNc2ncc(F)c(N3CCC4C(CCN4C(=O)C4=CC=C(C(C)(C)C)CC4)C3)n2)cc1.
What is the InChIKey of (4-tert-butylcyclohexa-1,3-dien-1-yl)-[5-[5-fluoro-2-[[4-(2-methoxyethoxy)phenyl]methylamino]pyrimidin-4-yl]-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]methanone?
The InChIKey is UINODWYRSIBPLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H42FN5O3/c1-32(2,3)25-9-7-23(8-10-25)30(39)38-16-13-24-21-37(15-14-28(24)38)29-27(33)20-35-31(36-29)34-19-22-5-11-26(12-6-22)41-18-17-40-4/h5-7,9,11-12,20,24,28H,8,10,13-19,21H2,1-4H3,(H,34,35,36).
What are the key properties of (4-tert-butylcyclohexa-1,3-dien-1-yl)-[5-[5-fluoro-2-[[4-(2-methoxyethoxy)phenyl]methylamino]pyrimidin-4-yl]-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]methanone?
(4-tert-butylcyclohexa-1,3-dien-1-yl)-[5-[5-fluoro-2-[[4-(2-methoxyethoxy)phenyl]methylamino]pyrimidin-4-yl]-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]methanone has a molecular weight of 563.72 g/mol, XLogP of 5.37, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4-tert-butylcyclohexa-1,3-dien-1-yl)-[5-[5-fluoro-2-[[4-(2-methoxyethoxy)phenyl]methylamino]pyrimidin-4-yl]-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]methanone is sourced from PubChem (CID 155298506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).