tert-butyl (2S)-2-[[4-[4-(2-fluoroprop-2-enoyl)piperazin-1-yl]-7-(8-methylnaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxymethyl]pyrrolidine-1-carboxylate

C35H43FN6O4 — CID 138637910

IUPACtert-butyl (2S)-2-[[4-[4-(2-fluoroprop-2-enoyl)piperazin-1-yl]-7-(8-methylnaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxymethyl]pyrrolidine-1-carboxylate
SMILESC=C(F)C(=O)N1CCN(c2nc(OC[C@@H]3CCCN3C(=O)OC(C)(C)C)nc3c2CCN(c2cccc4cccc(C)c24)C3)CC1
InChIInChI=1S/C35H43FN6O4/c1-23-9-6-10-25-11-7-13-29(30(23)25)41-16-14-27-28(21-41)37-33(38-31(27)39-17-19-40(20-18-39)32(43)24(2)36)45-22-26-12-8-15-42(26)34(44)46-35(3,4)5/h6-7,9-11,13,26H,2,8,12,14-22H2,1,3-5H3/t26-/m0/s1
InChIKeyDWMUHPVXBPBGCI-SANMLTNESA-N
MW630.77 g/mol
LogP5.41
Rot. Bonds6

About tert-butyl (2S)-2-[[4-[4-(2-fluoroprop-2-enoyl)piperazin-1-yl]-7-(8-methylnaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxymethyl]pyrrolidine-1-carboxylate

tert-butyl (2S)-2-[[4-[4-(2-fluoroprop-2-enoyl)piperazin-1-yl]-7-(8-methylnaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxymethyl]pyrrolidine-1-carboxylate (PubChem CID 138637910) has the molecular formula C35H43FN6O4 and a molecular weight of 630.77 g/mol. Its IUPAC name is tert-butyl (2S)-2-[[4-[4-(2-fluoroprop-2-enoyl)piperazin-1-yl]-7-(8-methylnaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxymethyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-2-[[4-[4-(2-fluoroprop-2-enoyl)piperazin-1-yl]-7-(8-methylnaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxymethyl]pyrrolidine-1-carboxylate
PubChem CID138637910
Molecular FormulaC35H43FN6O4
Molecular Weight630.77 g/mol
Exact Mass630.33
IUPAC Nametert-butyl (2S)-2-[[4-[4-(2-fluoroprop-2-enoyl)piperazin-1-yl]-7-(8-methylnaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxymethyl]pyrrolidine-1-carboxylate
SMILESC=C(F)C(=O)N1CCN(c2nc(OC[C@@H]3CCCN3C(=O)OC(C)(C)C)nc3c2CCN(c2cccc4cccc(C)c24)C3)CC1
InChIInChI=1S/C35H43FN6O4/c1-23-9-6-10-25-11-7-13-29(30(23)25)41-16-14-27-28(21-41)37-33(38-31(27)39-17-19-40(20-18-39)32(43)24(2)36)45-22-26-12-8-15-42(26)34(44)46-35(3,4)5/h6-7,9-11,13,26H,2,8,12,14-22H2,1,3-5H3/t26-/m0/s1
InChIKeyDWMUHPVXBPBGCI-SANMLTNESA-N
XLogP5.41
TPSA91.34 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500630.77
LogP ≤ 55.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze tert-butyl (2S)-2-[[4-[4-(2-fluoroprop-2-enoyl)piperazin-1-yl]-7-(8-methylnaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxymethyl]pyrrolidine-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[[4-[4-(2-fluoroprop-2-enoyl)piperazin-1-yl]-7-(8-methylnaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxymethyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S)-2-[[4-[4-(2-fluoroprop-2-enoyl)piperazin-1-yl]-7-(8-methylnaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxymethyl]pyrrolidine-1-carboxylate (CID 138637910) is tert-butyl (2S)-2-[[4-[4-(2-fluoroprop-2-enoyl)piperazin-1-yl]-7-(8-methylnaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxymethyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S)-2-[[4-[4-(2-fluoroprop-2-enoyl)piperazin-1-yl]-7-(8-methylnaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxymethyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S)-2-[[4-[4-(2-fluoroprop-2-enoyl)piperazin-1-yl]-7-(8-methylnaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxymethyl]pyrrolidine-1-carboxylate is C=C(F)C(=O)N1CCN(c2nc(OC[C@@H]3CCCN3C(=O)OC(C)(C)C)nc3c2CCN(c2cccc4cccc(C)c24)C3)CC1.
What is the InChIKey of tert-butyl (2S)-2-[[4-[4-(2-fluoroprop-2-enoyl)piperazin-1-yl]-7-(8-methylnaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxymethyl]pyrrolidine-1-carboxylate?
The InChIKey is DWMUHPVXBPBGCI-SANMLTNESA-N. The full InChI is InChI=1S/C35H43FN6O4/c1-23-9-6-10-25-11-7-13-29(30(23)25)41-16-14-27-28(21-41)37-33(38-31(27)39-17-19-40(20-18-39)32(43)24(2)36)45-22-26-12-8-15-42(26)34(44)46-35(3,4)5/h6-7,9-11,13,26H,2,8,12,14-22H2,1,3-5H3/t26-/m0/s1.
What are the key properties of tert-butyl (2S)-2-[[4-[4-(2-fluoroprop-2-enoyl)piperazin-1-yl]-7-(8-methylnaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxymethyl]pyrrolidine-1-carboxylate?
tert-butyl (2S)-2-[[4-[4-(2-fluoroprop-2-enoyl)piperazin-1-yl]-7-(8-methylnaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxymethyl]pyrrolidine-1-carboxylate has a molecular weight of 630.77 g/mol, XLogP of 5.41, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-[[4-[4-(2-fluoroprop-2-enoyl)piperazin-1-yl]-7-(8-methylnaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxymethyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 138637910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).