tert-butyl N-[2-[2-[[4-(2,3-dioxo-1-propan-2-ylindol-6-yl)-5-fluoropyrimidin-2-yl]amino]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]ethyl]-N-methylcarbamate

C31H36FN7O4 — CID 135202714

IUPACtert-butyl N-[2-[2-[[4-(2,3-dioxo-1-propan-2-ylindol-6-yl)-5-fluoropyrimidin-2-yl]amino]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]ethyl]-N-methylcarbamate
SMILESCC(C)N1C(=O)C(=O)c2ccc(-c3nc(Nc4ccc5c(n4)CCN(CCN(C)C(=O)OC(C)(C)C)C5)ncc3F)cc21
InChIInChI=1S/C31H36FN7O4/c1-18(2)39-24-15-19(7-9-21(24)27(40)28(39)41)26-22(32)16-33-29(36-26)35-25-10-8-20-17-38(12-11-23(20)34-25)14-13-37(6)30(42)43-31(3,4)5/h7-10,15-16,18H,11-14,17H2,1-6H3,(H,33,34,35,36)
InChIKeyPWTXOLSEBPEGHW-UHFFFAOYSA-N
MW589.67 g/mol
LogP4.58
Rot. Bonds7

About tert-butyl N-[2-[2-[[4-(2,3-dioxo-1-propan-2-ylindol-6-yl)-5-fluoropyrimidin-2-yl]amino]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]ethyl]-N-methylcarbamate

tert-butyl N-[2-[2-[[4-(2,3-dioxo-1-propan-2-ylindol-6-yl)-5-fluoropyrimidin-2-yl]amino]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]ethyl]-N-methylcarbamate (PubChem CID 135202714) has the molecular formula C31H36FN7O4 and a molecular weight of 589.67 g/mol. Its IUPAC name is tert-butyl N-[2-[2-[[4-(2,3-dioxo-1-propan-2-ylindol-6-yl)-5-fluoropyrimidin-2-yl]amino]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]ethyl]-N-methylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[2-[[4-(2,3-dioxo-1-propan-2-ylindol-6-yl)-5-fluoropyrimidin-2-yl]amino]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]ethyl]-N-methylcarbamate
PubChem CID135202714
Molecular FormulaC31H36FN7O4
Molecular Weight589.67 g/mol
Exact Mass589.28
IUPAC Nametert-butyl N-[2-[2-[[4-(2,3-dioxo-1-propan-2-ylindol-6-yl)-5-fluoropyrimidin-2-yl]amino]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]ethyl]-N-methylcarbamate
SMILESCC(C)N1C(=O)C(=O)c2ccc(-c3nc(Nc4ccc5c(n4)CCN(CCN(C)C(=O)OC(C)(C)C)C5)ncc3F)cc21
InChIInChI=1S/C31H36FN7O4/c1-18(2)39-24-15-19(7-9-21(24)27(40)28(39)41)26-22(32)16-33-29(36-26)35-25-10-8-20-17-38(12-11-23(20)34-25)14-13-37(6)30(42)43-31(3,4)5/h7-10,15-16,18H,11-14,17H2,1-6H3,(H,33,34,35,36)
InChIKeyPWTXOLSEBPEGHW-UHFFFAOYSA-N
XLogP4.58
TPSA120.86 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500589.67
LogP ≤ 54.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze tert-butyl N-[2-[2-[[4-(2,3-dioxo-1-propan-2-ylindol-6-yl)-5-fluoropyrimidin-2-yl]amino]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]ethyl]-N-methylcarbamate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[2-[[4-(2,3-dioxo-1-propan-2-ylindol-6-yl)-5-fluoropyrimidin-2-yl]amino]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]ethyl]-N-methylcarbamate?
The IUPAC name of tert-butyl N-[2-[2-[[4-(2,3-dioxo-1-propan-2-ylindol-6-yl)-5-fluoropyrimidin-2-yl]amino]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]ethyl]-N-methylcarbamate (CID 135202714) is tert-butyl N-[2-[2-[[4-(2,3-dioxo-1-propan-2-ylindol-6-yl)-5-fluoropyrimidin-2-yl]amino]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]ethyl]-N-methylcarbamate.
What is the SMILES notation for tert-butyl N-[2-[2-[[4-(2,3-dioxo-1-propan-2-ylindol-6-yl)-5-fluoropyrimidin-2-yl]amino]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]ethyl]-N-methylcarbamate?
The canonical SMILES for tert-butyl N-[2-[2-[[4-(2,3-dioxo-1-propan-2-ylindol-6-yl)-5-fluoropyrimidin-2-yl]amino]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]ethyl]-N-methylcarbamate is CC(C)N1C(=O)C(=O)c2ccc(-c3nc(Nc4ccc5c(n4)CCN(CCN(C)C(=O)OC(C)(C)C)C5)ncc3F)cc21.
What is the InChIKey of tert-butyl N-[2-[2-[[4-(2,3-dioxo-1-propan-2-ylindol-6-yl)-5-fluoropyrimidin-2-yl]amino]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]ethyl]-N-methylcarbamate?
The InChIKey is PWTXOLSEBPEGHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36FN7O4/c1-18(2)39-24-15-19(7-9-21(24)27(40)28(39)41)26-22(32)16-33-29(36-26)35-25-10-8-20-17-38(12-11-23(20)34-25)14-13-37(6)30(42)43-31(3,4)5/h7-10,15-16,18H,11-14,17H2,1-6H3,(H,33,34,35,36).
What are the key properties of tert-butyl N-[2-[2-[[4-(2,3-dioxo-1-propan-2-ylindol-6-yl)-5-fluoropyrimidin-2-yl]amino]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]ethyl]-N-methylcarbamate?
tert-butyl N-[2-[2-[[4-(2,3-dioxo-1-propan-2-ylindol-6-yl)-5-fluoropyrimidin-2-yl]amino]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]ethyl]-N-methylcarbamate has a molecular weight of 589.67 g/mol, XLogP of 4.58, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[2-[[4-(2,3-dioxo-1-propan-2-ylindol-6-yl)-5-fluoropyrimidin-2-yl]amino]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]ethyl]-N-methylcarbamate is sourced from PubChem (CID 135202714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).