methyl 3-amino-6-chloro-5-[(3R)-4-[6-(4-fluorophenyl)-2-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]-3-methylpiperazin-1-yl]pyrazine-2-carboxylate

C26H30ClFN8O3 — CID 59168295

IUPACmethyl 3-amino-6-chloro-5-[(3R)-4-[6-(4-fluorophenyl)-2-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]-3-methylpiperazin-1-yl]pyrazine-2-carboxylate
SMILESCOC(=O)c1nc(Cl)c(N2CCN(c3cc(-c4ccc(F)cc4)nc(N4CCOC[C@H]4C)n3)[C@H](C)C2)nc1N
InChIInChI=1S/C26H30ClFN8O3/c1-15-13-34(24-22(27)32-21(23(29)33-24)25(37)38-3)8-9-35(15)20-12-19(17-4-6-18(28)7-5-17)30-26(31-20)36-10-11-39-14-16(36)2/h4-7,12,15-16H,8-11,13-14H2,1-3H3,(H2,29,33)/t15-,16-/m1/s1
InChIKeyPSDFUZRZVIHWCF-HZPDHXFCSA-N
MW557.03 g/mol
LogP3.04
Rot. Bonds5

About methyl 3-amino-6-chloro-5-[(3R)-4-[6-(4-fluorophenyl)-2-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]-3-methylpiperazin-1-yl]pyrazine-2-carboxylate

methyl 3-amino-6-chloro-5-[(3R)-4-[6-(4-fluorophenyl)-2-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]-3-methylpiperazin-1-yl]pyrazine-2-carboxylate (PubChem CID 59168295) has the molecular formula C26H30ClFN8O3 and a molecular weight of 557.03 g/mol. Its IUPAC name is methyl 3-amino-6-chloro-5-[(3R)-4-[6-(4-fluorophenyl)-2-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]-3-methylpiperazin-1-yl]pyrazine-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-amino-6-chloro-5-[(3R)-4-[6-(4-fluorophenyl)-2-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]-3-methylpiperazin-1-yl]pyrazine-2-carboxylate
PubChem CID59168295
Molecular FormulaC26H30ClFN8O3
Molecular Weight557.03 g/mol
Exact Mass556.21
IUPAC Namemethyl 3-amino-6-chloro-5-[(3R)-4-[6-(4-fluorophenyl)-2-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]-3-methylpiperazin-1-yl]pyrazine-2-carboxylate
SMILESCOC(=O)c1nc(Cl)c(N2CCN(c3cc(-c4ccc(F)cc4)nc(N4CCOC[C@H]4C)n3)[C@H](C)C2)nc1N
InChIInChI=1S/C26H30ClFN8O3/c1-15-13-34(24-22(27)32-21(23(29)33-24)25(37)38-3)8-9-35(15)20-12-19(17-4-6-18(28)7-5-17)30-26(31-20)36-10-11-39-14-16(36)2/h4-7,12,15-16H,8-11,13-14H2,1-3H3,(H2,29,33)/t15-,16-/m1/s1
InChIKeyPSDFUZRZVIHWCF-HZPDHXFCSA-N
XLogP3.04
TPSA122.83 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500557.03
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Analyze methyl 3-amino-6-chloro-5-[(3R)-4-[6-(4-fluorophenyl)-2-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]-3-methylpiperazin-1-yl]pyrazine-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 3-amino-6-chloro-5-[(3R)-4-[6-(4-fluorophenyl)-2-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]-3-methylpiperazin-1-yl]pyrazine-2-carboxylate?
The IUPAC name of methyl 3-amino-6-chloro-5-[(3R)-4-[6-(4-fluorophenyl)-2-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]-3-methylpiperazin-1-yl]pyrazine-2-carboxylate (CID 59168295) is methyl 3-amino-6-chloro-5-[(3R)-4-[6-(4-fluorophenyl)-2-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]-3-methylpiperazin-1-yl]pyrazine-2-carboxylate.
What is the SMILES notation for methyl 3-amino-6-chloro-5-[(3R)-4-[6-(4-fluorophenyl)-2-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]-3-methylpiperazin-1-yl]pyrazine-2-carboxylate?
The canonical SMILES for methyl 3-amino-6-chloro-5-[(3R)-4-[6-(4-fluorophenyl)-2-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]-3-methylpiperazin-1-yl]pyrazine-2-carboxylate is COC(=O)c1nc(Cl)c(N2CCN(c3cc(-c4ccc(F)cc4)nc(N4CCOC[C@H]4C)n3)[C@H](C)C2)nc1N.
What is the InChIKey of methyl 3-amino-6-chloro-5-[(3R)-4-[6-(4-fluorophenyl)-2-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]-3-methylpiperazin-1-yl]pyrazine-2-carboxylate?
The InChIKey is PSDFUZRZVIHWCF-HZPDHXFCSA-N. The full InChI is InChI=1S/C26H30ClFN8O3/c1-15-13-34(24-22(27)32-21(23(29)33-24)25(37)38-3)8-9-35(15)20-12-19(17-4-6-18(28)7-5-17)30-26(31-20)36-10-11-39-14-16(36)2/h4-7,12,15-16H,8-11,13-14H2,1-3H3,(H2,29,33)/t15-,16-/m1/s1.
What are the key properties of methyl 3-amino-6-chloro-5-[(3R)-4-[6-(4-fluorophenyl)-2-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]-3-methylpiperazin-1-yl]pyrazine-2-carboxylate?
methyl 3-amino-6-chloro-5-[(3R)-4-[6-(4-fluorophenyl)-2-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]-3-methylpiperazin-1-yl]pyrazine-2-carboxylate has a molecular weight of 557.03 g/mol, XLogP of 3.04, 5 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-amino-6-chloro-5-[(3R)-4-[6-(4-fluorophenyl)-2-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]-3-methylpiperazin-1-yl]pyrazine-2-carboxylate is sourced from PubChem (CID 59168295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).