tert-butyl (2S)-4-(2-chloro-7-methyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl)-2-(2-methoxyethyl)piperazine-1-carboxylate

C20H32ClN5O3 — CID 142595320

IUPACtert-butyl (2S)-4-(2-chloro-7-methyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl)-2-(2-methoxyethyl)piperazine-1-carboxylate
SMILESCOCC[C@H]1CN(c2nc(Cl)nc3c2CCN(C)C3)CCN1C(=O)OC(C)(C)C
InChIInChI=1S/C20H32ClN5O3/c1-20(2,3)29-19(27)26-10-9-25(12-14(26)7-11-28-5)17-15-6-8-24(4)13-16(15)22-18(21)23-17/h14H,6-13H2,1-5H3/t14-/m0/s1
InChIKeyLLNFHTCLQBUNGR-AWEZNQCLSA-N
MW425.96 g/mol
LogP2.58
Rot. Bonds4

About tert-butyl (2S)-4-(2-chloro-7-methyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl)-2-(2-methoxyethyl)piperazine-1-carboxylate

tert-butyl (2S)-4-(2-chloro-7-methyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl)-2-(2-methoxyethyl)piperazine-1-carboxylate (PubChem CID 142595320) has the molecular formula C20H32ClN5O3 and a molecular weight of 425.96 g/mol. Its IUPAC name is tert-butyl (2S)-4-(2-chloro-7-methyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl)-2-(2-methoxyethyl)piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-4-(2-chloro-7-methyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl)-2-(2-methoxyethyl)piperazine-1-carboxylate
PubChem CID142595320
Molecular FormulaC20H32ClN5O3
Molecular Weight425.96 g/mol
Exact Mass425.22
IUPAC Nametert-butyl (2S)-4-(2-chloro-7-methyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl)-2-(2-methoxyethyl)piperazine-1-carboxylate
SMILESCOCC[C@H]1CN(c2nc(Cl)nc3c2CCN(C)C3)CCN1C(=O)OC(C)(C)C
InChIInChI=1S/C20H32ClN5O3/c1-20(2,3)29-19(27)26-10-9-25(12-14(26)7-11-28-5)17-15-6-8-24(4)13-16(15)22-18(21)23-17/h14H,6-13H2,1-5H3/t14-/m0/s1
InChIKeyLLNFHTCLQBUNGR-AWEZNQCLSA-N
XLogP2.58
TPSA71.03 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.96
LogP ≤ 52.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze tert-butyl (2S)-4-(2-chloro-7-methyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl)-2-(2-methoxyethyl)piperazine-1-carboxylate with MolForge

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Related Compounds

tert-butyl 2-chloro-4-[(3S)-3-(isocyanomethyl)-4-phenylmethoxycarbonylpiperazin-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate
CID 140851819
tert-butyl 2-chloro-4-[(3S)-3-(cyanomethyl)-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-8-oxo-5,6-dihydropyrido[3,4-d]pyrimidine-7-carboxylate
CID 175924132
tert-butyl (2R)-4-[7-(8-chloronaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazine-1-carboxylate
CID 140851592
tert-butyl (2S)-2-(cyanomethyl)-4-[7-(4-methoxy-3-pyridinyl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate
CID 138638340
tert-butyl 4-(7-benzyl-2-chloro-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl)piperazine-1-carboxylate;tert-butyl 4-[7-benzyl-2-[(1-methylpyrrolidin-2-yl)methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate
CID 159548901
tert-butyl (2R)-2-(isocyanomethyl)-4-[7-(3-methyl-4-pyridinyl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate
CID 140851294
tert-butyl 4-[7-(3-fluoro-2-methoxyphenyl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazine-1-carboxylate
CID 140851609
tert-butyl (2S)-2-(cyanomethyl)-4-[7-(8-fluoronaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate
CID 140851380
tert-butyl 4-[7-(5-fluoronaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazine-1-carboxylate
CID 140851807
tert-butyl 4-[7-(2-fluoronaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazine-1-carboxylate
CID 140851814
tert-butyl (2R)-4-[7-(8-chloronaphthalen-1-yl)-2-[2-(4,4-difluoropiperidin-1-yl)ethoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazine-1-carboxylate
CID 140851583
tert-butyl 2-(cyanomethyl)-4-[7-(3-methylnaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate
CID 134335868

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-4-(2-chloro-7-methyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl)-2-(2-methoxyethyl)piperazine-1-carboxylate?
The IUPAC name of tert-butyl (2S)-4-(2-chloro-7-methyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl)-2-(2-methoxyethyl)piperazine-1-carboxylate (CID 142595320) is tert-butyl (2S)-4-(2-chloro-7-methyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl)-2-(2-methoxyethyl)piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S)-4-(2-chloro-7-methyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl)-2-(2-methoxyethyl)piperazine-1-carboxylate?
The canonical SMILES for tert-butyl (2S)-4-(2-chloro-7-methyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl)-2-(2-methoxyethyl)piperazine-1-carboxylate is COCC[C@H]1CN(c2nc(Cl)nc3c2CCN(C)C3)CCN1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2S)-4-(2-chloro-7-methyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl)-2-(2-methoxyethyl)piperazine-1-carboxylate?
The InChIKey is LLNFHTCLQBUNGR-AWEZNQCLSA-N. The full InChI is InChI=1S/C20H32ClN5O3/c1-20(2,3)29-19(27)26-10-9-25(12-14(26)7-11-28-5)17-15-6-8-24(4)13-16(15)22-18(21)23-17/h14H,6-13H2,1-5H3/t14-/m0/s1.
What are the key properties of tert-butyl (2S)-4-(2-chloro-7-methyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl)-2-(2-methoxyethyl)piperazine-1-carboxylate?
tert-butyl (2S)-4-(2-chloro-7-methyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl)-2-(2-methoxyethyl)piperazine-1-carboxylate has a molecular weight of 425.96 g/mol, XLogP of 2.58, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-4-(2-chloro-7-methyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl)-2-(2-methoxyethyl)piperazine-1-carboxylate is sourced from PubChem (CID 142595320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).