tert-butyl (2R)-4-[7-chloro-2-[[(2S)-4,4-difluoro-1-methylpyrrolidin-2-yl]methoxy]-8-fluoropyrido[4,3-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazine-1-carboxylate

C24H29ClF3N7O3 — CID 155630012

IUPACtert-butyl (2R)-4-[7-chloro-2-[[(2S)-4,4-difluoro-1-methylpyrrolidin-2-yl]methoxy]-8-fluoropyrido[4,3-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazine-1-carboxylate
SMILES[C-]#[N+]C[C@H]1CN(c2nc(OC[C@@H]3CC(F)(F)CN3C)nc3c(F)c(Cl)ncc23)CCN1C(=O)OC(C)(C)C
InChIInChI=1S/C24H29ClF3N7O3/c1-23(2,3)38-22(36)35-7-6-34(11-15(35)9-29-4)20-16-10-30-19(25)17(26)18(16)31-21(32-20)37-12-14-8-24(27,28)13-33(14)5/h10,14-15H,6-9,11-13H2,1-3,5H3/t14-,15-/m0/s1
InChIKeyGWVXUOANMKBYOM-GJZGRUSLSA-N
MW555.99 g/mol
LogP3.88
Rot. Bonds5

About tert-butyl (2R)-4-[7-chloro-2-[[(2S)-4,4-difluoro-1-methylpyrrolidin-2-yl]methoxy]-8-fluoropyrido[4,3-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazine-1-carboxylate

tert-butyl (2R)-4-[7-chloro-2-[[(2S)-4,4-difluoro-1-methylpyrrolidin-2-yl]methoxy]-8-fluoropyrido[4,3-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazine-1-carboxylate (PubChem CID 155630012) has the molecular formula C24H29ClF3N7O3 and a molecular weight of 555.99 g/mol. Its IUPAC name is tert-butyl (2R)-4-[7-chloro-2-[[(2S)-4,4-difluoro-1-methylpyrrolidin-2-yl]methoxy]-8-fluoropyrido[4,3-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2R)-4-[7-chloro-2-[[(2S)-4,4-difluoro-1-methylpyrrolidin-2-yl]methoxy]-8-fluoropyrido[4,3-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazine-1-carboxylate
PubChem CID155630012
Molecular FormulaC24H29ClF3N7O3
Molecular Weight555.99 g/mol
Exact Mass555.20
IUPAC Nametert-butyl (2R)-4-[7-chloro-2-[[(2S)-4,4-difluoro-1-methylpyrrolidin-2-yl]methoxy]-8-fluoropyrido[4,3-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazine-1-carboxylate
SMILES[C-]#[N+]C[C@H]1CN(c2nc(OC[C@@H]3CC(F)(F)CN3C)nc3c(F)c(Cl)ncc23)CCN1C(=O)OC(C)(C)C
InChIInChI=1S/C24H29ClF3N7O3/c1-23(2,3)38-22(36)35-7-6-34(11-15(35)9-29-4)20-16-10-30-19(25)17(26)18(16)31-21(32-20)37-12-14-8-24(27,28)13-33(14)5/h10,14-15H,6-9,11-13H2,1-3,5H3/t14-,15-/m0/s1
InChIKeyGWVXUOANMKBYOM-GJZGRUSLSA-N
XLogP3.88
TPSA88.28 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500555.99
LogP ≤ 53.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Related Compounds

Tert-butyl 3-(2,7-dichloro-8-fluoropyrido[4,3-D]pyrimidin-4-YL)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
CID 154990754
tert-Butyl (1R,5S)-3-(7-chloro-8-fluoro-2-((tetrahydro-1H-pyrrolizin-7a(5H)-yl)methoxy)pyrido[4,3-d]pyrimidin-4-yl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
CID 156117201
tert-Butyl 3-(7-chloro-8-fluoro-2-(((2R,7aS)-2-fluorotetrahydro-1H-pyrrolizin-7a(5H)-yl)methoxy)pyrido[4,3-d]pyrimidin-4-yl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
CID 156117335
1-[(2R)-4-[7-[5-chloro-4-(trifluoromethyl)-3-pyridinyl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]prop-2-en-1-one
CID 140851578
1-[(2R)-4-[7-[5-chloro-4-(trifluoromethyl)-3-pyridinyl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]-2-fluoroprop-2-en-1-one
CID 141667454
tert-butyl 4-[7-(8-chloro-7-fluoronaphthalen-1-yl)-8-fluoro-2-[[(2S)-1-propan-2-ylpyrrolidin-2-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]piperazine-1-carboxylate
CID 154643830
tert-butyl (2S)-4-(7-chloro-8-fluoro-2-methoxypyrido[4,3-d]pyrimidin-4-yl)-2-(cyanomethyl)piperazine-1-carboxylate
CID 154643833
tert-butyl (2S)-4-[7-(8-chloro-7-fluoronaphthalen-1-yl)-2-[[(2S)-4,4-difluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methoxy]-8-fluoropyrido[4,3-d]pyrimidin-4-yl]-2-(cyanomethyl)piperazine-1-carboxylate
CID 154643839
tert-butyl (2S)-4-[7-(8-chloro-7-fluoronaphthalen-1-yl)-8-fluoro-2-[[(2R,3S)-3-fluoro-1-methylpyrrolidin-2-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-2-(cyanomethyl)piperazine-1-carboxylate
CID 154643882
tert-butyl (2S)-2-(cyanomethyl)-4-[8-fluoro-7-(2-fluorophenyl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]piperazine-1-carboxylate
CID 154643960
tert-butyl (2S)-4-[7-(8-chloro-7-fluoronaphthalen-1-yl)-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-2-(cyanomethyl)piperazine-1-carboxylate
CID 154643963
tert-butyl (3R)-4-(7-chloro-8-fluoro-2-methylsulfanylpyrido[4,3-d]pyrimidin-4-yl)-3-methylpiperazine-1-carboxylate
CID 154643969

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R)-4-[7-chloro-2-[[(2S)-4,4-difluoro-1-methylpyrrolidin-2-yl]methoxy]-8-fluoropyrido[4,3-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazine-1-carboxylate?
The IUPAC name of tert-butyl (2R)-4-[7-chloro-2-[[(2S)-4,4-difluoro-1-methylpyrrolidin-2-yl]methoxy]-8-fluoropyrido[4,3-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazine-1-carboxylate (CID 155630012) is tert-butyl (2R)-4-[7-chloro-2-[[(2S)-4,4-difluoro-1-methylpyrrolidin-2-yl]methoxy]-8-fluoropyrido[4,3-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl (2R)-4-[7-chloro-2-[[(2S)-4,4-difluoro-1-methylpyrrolidin-2-yl]methoxy]-8-fluoropyrido[4,3-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazine-1-carboxylate?
The canonical SMILES for tert-butyl (2R)-4-[7-chloro-2-[[(2S)-4,4-difluoro-1-methylpyrrolidin-2-yl]methoxy]-8-fluoropyrido[4,3-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazine-1-carboxylate is [C-]#[N+]C[C@H]1CN(c2nc(OC[C@@H]3CC(F)(F)CN3C)nc3c(F)c(Cl)ncc23)CCN1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2R)-4-[7-chloro-2-[[(2S)-4,4-difluoro-1-methylpyrrolidin-2-yl]methoxy]-8-fluoropyrido[4,3-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazine-1-carboxylate?
The InChIKey is GWVXUOANMKBYOM-GJZGRUSLSA-N. The full InChI is InChI=1S/C24H29ClF3N7O3/c1-23(2,3)38-22(36)35-7-6-34(11-15(35)9-29-4)20-16-10-30-19(25)17(26)18(16)31-21(32-20)37-12-14-8-24(27,28)13-33(14)5/h10,14-15H,6-9,11-13H2,1-3,5H3/t14-,15-/m0/s1.
What are the key properties of tert-butyl (2R)-4-[7-chloro-2-[[(2S)-4,4-difluoro-1-methylpyrrolidin-2-yl]methoxy]-8-fluoropyrido[4,3-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazine-1-carboxylate?
tert-butyl (2R)-4-[7-chloro-2-[[(2S)-4,4-difluoro-1-methylpyrrolidin-2-yl]methoxy]-8-fluoropyrido[4,3-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazine-1-carboxylate has a molecular weight of 555.99 g/mol, XLogP of 3.88, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R)-4-[7-chloro-2-[[(2S)-4,4-difluoro-1-methylpyrrolidin-2-yl]methoxy]-8-fluoropyrido[4,3-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazine-1-carboxylate is sourced from PubChem (CID 155630012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).