tert-butyl 4-[[4-[(1S)-1-[[8-[(4-ethynyl-2-fluorophenyl)methyl]-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]ethyl]phenyl]methyl]piperazine-1-carboxylate

C34H37FN6O3 — CID 147743886

IUPACtert-butyl 4-[[4-[(1S)-1-[[8-[(4-ethynyl-2-fluorophenyl)methyl]-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]ethyl]phenyl]methyl]piperazine-1-carboxylate
SMILESC#Cc1ccc(Cn2c(=O)ccc3cnc(N[C@@H](C)c4ccc(CN5CCN(C(=O)OC(C)(C)C)CC5)cc4)nc32)c(F)c1
InChIInChI=1S/C34H37FN6O3/c1-6-24-7-12-28(29(35)19-24)22-41-30(42)14-13-27-20-36-32(38-31(27)41)37-23(2)26-10-8-25(9-11-26)21-39-15-17-40(18-16-39)33(43)44-34(3,4)5/h1,7-14,19-20,23H,15-18,21-22H2,2-5H3,(H,36,37,38)/t23-/m0/s1
InChIKeyHAWGRLXGVASOCJ-QHCPKHFHSA-N
MW596.71 g/mol
LogP5.19
Rot. Bonds7

About tert-butyl 4-[[4-[(1S)-1-[[8-[(4-ethynyl-2-fluorophenyl)methyl]-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]ethyl]phenyl]methyl]piperazine-1-carboxylate

tert-butyl 4-[[4-[(1S)-1-[[8-[(4-ethynyl-2-fluorophenyl)methyl]-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]ethyl]phenyl]methyl]piperazine-1-carboxylate (PubChem CID 147743886) has the molecular formula C34H37FN6O3 and a molecular weight of 596.71 g/mol. Its IUPAC name is tert-butyl 4-[[4-[(1S)-1-[[8-[(4-ethynyl-2-fluorophenyl)methyl]-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]ethyl]phenyl]methyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[[4-[(1S)-1-[[8-[(4-ethynyl-2-fluorophenyl)methyl]-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]ethyl]phenyl]methyl]piperazine-1-carboxylate
PubChem CID147743886
Molecular FormulaC34H37FN6O3
Molecular Weight596.71 g/mol
Exact Mass596.29
IUPAC Nametert-butyl 4-[[4-[(1S)-1-[[8-[(4-ethynyl-2-fluorophenyl)methyl]-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]ethyl]phenyl]methyl]piperazine-1-carboxylate
SMILESC#Cc1ccc(Cn2c(=O)ccc3cnc(N[C@@H](C)c4ccc(CN5CCN(C(=O)OC(C)(C)C)CC5)cc4)nc32)c(F)c1
InChIInChI=1S/C34H37FN6O3/c1-6-24-7-12-28(29(35)19-24)22-41-30(42)14-13-27-20-36-32(38-31(27)41)37-23(2)26-10-8-25(9-11-26)21-39-15-17-40(18-16-39)33(43)44-34(3,4)5/h1,7-14,19-20,23H,15-18,21-22H2,2-5H3,(H,36,37,38)/t23-/m0/s1
InChIKeyHAWGRLXGVASOCJ-QHCPKHFHSA-N
XLogP5.19
TPSA92.59 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500596.71
LogP ≤ 55.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze tert-butyl 4-[[4-[(1S)-1-[[8-[(4-ethynyl-2-fluorophenyl)methyl]-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]ethyl]phenyl]methyl]piperazine-1-carboxylate with MolForge

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Related Compounds

1-(2-methylpropyl)-7-[[(1S)-1-[4-[(4-prop-2-enoylpiperazin-1-yl)methyl]phenyl]ethyl]amino]-4H-pyrimido[4,5-d][1,3]oxazin-2-one
CID 126540561
US10696665, Example 8
CID 132219373
4,4-dimethyl-3-[2-[[(1S)-1-[4-[(4-prop-2-enoylpiperazin-1-yl)methyl]phenyl]ethyl]amino]pyrimidin-4-yl]-1,3-oxazolidin-2-one
CID 132219770
US10696665, Example 16
CID 139507515
1-propan-2-yl-7-[[(1R)-1-[4-[(4-prop-2-enoylpiperazin-1-yl)methyl]phenyl]ethyl]amino]-4H-pyrimido[4,5-d][1,3]oxazin-2-one
CID 155529102
US10696665, Example 12
CID 132219365
US10696665, Example 5
CID 132219368
US10696665, Example 9
CID 132219370
US10696665, Example 10
CID 132219374
US10696665, Example 7
CID 139507545
6-(4-fluorophenyl)-N-(1-(4-fluorophenyl)ethyl)-2-oxo-1-(pyrimidin-2-ylmethyl)-1,2-dihydro-1,8-naphthyridine-3-carboxamide
CID 167335585
1-methyl-7-[[(1S)-1-[4-[(4-prop-2-enoylpiperazin-1-yl)methyl]phenyl]ethyl]amino]-4H-pyrimido[4,5-d][1,3]oxazin-2-one
CID 126540242

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[4-[(1S)-1-[[8-[(4-ethynyl-2-fluorophenyl)methyl]-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]ethyl]phenyl]methyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[[4-[(1S)-1-[[8-[(4-ethynyl-2-fluorophenyl)methyl]-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]ethyl]phenyl]methyl]piperazine-1-carboxylate (CID 147743886) is tert-butyl 4-[[4-[(1S)-1-[[8-[(4-ethynyl-2-fluorophenyl)methyl]-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]ethyl]phenyl]methyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[[4-[(1S)-1-[[8-[(4-ethynyl-2-fluorophenyl)methyl]-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]ethyl]phenyl]methyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[[4-[(1S)-1-[[8-[(4-ethynyl-2-fluorophenyl)methyl]-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]ethyl]phenyl]methyl]piperazine-1-carboxylate is C#Cc1ccc(Cn2c(=O)ccc3cnc(N[C@@H](C)c4ccc(CN5CCN(C(=O)OC(C)(C)C)CC5)cc4)nc32)c(F)c1.
What is the InChIKey of tert-butyl 4-[[4-[(1S)-1-[[8-[(4-ethynyl-2-fluorophenyl)methyl]-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]ethyl]phenyl]methyl]piperazine-1-carboxylate?
The InChIKey is HAWGRLXGVASOCJ-QHCPKHFHSA-N. The full InChI is InChI=1S/C34H37FN6O3/c1-6-24-7-12-28(29(35)19-24)22-41-30(42)14-13-27-20-36-32(38-31(27)41)37-23(2)26-10-8-25(9-11-26)21-39-15-17-40(18-16-39)33(43)44-34(3,4)5/h1,7-14,19-20,23H,15-18,21-22H2,2-5H3,(H,36,37,38)/t23-/m0/s1.
What are the key properties of tert-butyl 4-[[4-[(1S)-1-[[8-[(4-ethynyl-2-fluorophenyl)methyl]-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]ethyl]phenyl]methyl]piperazine-1-carboxylate?
tert-butyl 4-[[4-[(1S)-1-[[8-[(4-ethynyl-2-fluorophenyl)methyl]-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]ethyl]phenyl]methyl]piperazine-1-carboxylate has a molecular weight of 596.71 g/mol, XLogP of 5.19, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[4-[(1S)-1-[[8-[(4-ethynyl-2-fluorophenyl)methyl]-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]ethyl]phenyl]methyl]piperazine-1-carboxylate is sourced from PubChem (CID 147743886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).