(2R)-4-[5-[4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]pyrimidin-2-yl]-2-[2-[5-(1-methylpyrazol-4-yl)-4,5-dihydrotriazolo[4,5-b]pyrazin-3-yl]ethyl]morpholine

C31H40N12O2 — CID 137307762

IUPAC(2R)-4-[5-[4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]pyrimidin-2-yl]-2-[2-[5-(1-methylpyrazol-4-yl)-4,5-dihydrotriazolo[4,5-b]pyrazin-3-yl]ethyl]morpholine
SMILESCN1CCN(CCOc2ccc(-c3cnc(N4CCO[C@H](CCn5nnc6c5NC(c5cnn(C)c5)C=N6)C4)nc3)cc2)CC1
InChIInChI=1S/C31H40N12O2/c1-39-9-11-41(12-10-39)13-15-44-26-5-3-23(4-6-26)24-17-33-31(34-18-24)42-14-16-45-27(22-42)7-8-43-30-29(37-38-43)32-20-28(36-30)25-19-35-40(2)21-25/h3-6,17-21,27-28,36H,7-16,22H2,1-2H3/t27-,28?/m1/s1
InChIKeyVGCJOUSLWOLLNT-QXPUDEPPSA-N
MW612.74 g/mol
LogP2.26
Rot. Bonds10

About (2R)-4-[5-[4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]pyrimidin-2-yl]-2-[2-[5-(1-methylpyrazol-4-yl)-4,5-dihydrotriazolo[4,5-b]pyrazin-3-yl]ethyl]morpholine

(2R)-4-[5-[4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]pyrimidin-2-yl]-2-[2-[5-(1-methylpyrazol-4-yl)-4,5-dihydrotriazolo[4,5-b]pyrazin-3-yl]ethyl]morpholine (PubChem CID 137307762) has the molecular formula C31H40N12O2 and a molecular weight of 612.74 g/mol. Its IUPAC name is (2R)-4-[5-[4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]pyrimidin-2-yl]-2-[2-[5-(1-methylpyrazol-4-yl)-4,5-dihydrotriazolo[4,5-b]pyrazin-3-yl]ethyl]morpholine.

Molecular Properties

Compound Name(2R)-4-[5-[4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]pyrimidin-2-yl]-2-[2-[5-(1-methylpyrazol-4-yl)-4,5-dihydrotriazolo[4,5-b]pyrazin-3-yl]ethyl]morpholine
PubChem CID137307762
Molecular FormulaC31H40N12O2
Molecular Weight612.74 g/mol
Exact Mass612.34
IUPAC Name(2R)-4-[5-[4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]pyrimidin-2-yl]-2-[2-[5-(1-methylpyrazol-4-yl)-4,5-dihydrotriazolo[4,5-b]pyrazin-3-yl]ethyl]morpholine
SMILESCN1CCN(CCOc2ccc(-c3cnc(N4CCO[C@H](CCn5nnc6c5NC(c5cnn(C)c5)C=N6)C4)nc3)cc2)CC1
InChIInChI=1S/C31H40N12O2/c1-39-9-11-41(12-10-39)13-15-44-26-5-3-23(4-6-26)24-17-33-31(34-18-24)42-14-16-45-27(22-42)7-8-43-30-29(37-38-43)32-20-28(36-30)25-19-35-40(2)21-25/h3-6,17-21,27-28,36H,7-16,22H2,1-2H3/t27-,28?/m1/s1
InChIKeyVGCJOUSLWOLLNT-QXPUDEPPSA-N
XLogP2.26
TPSA126.88 Ų
H-Bond Donors1
H-Bond Acceptors14
Rotatable Bonds10
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500612.74
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1014

Analyze (2R)-4-[5-[4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]pyrimidin-2-yl]-2-[2-[5-(1-methylpyrazol-4-yl)-4,5-dihydrotriazolo[4,5-b]pyrazin-3-yl]ethyl]morpholine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R)-4-[5-[4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]pyrimidin-2-yl]-2-[2-[5-(1-methylpyrazol-4-yl)-4,5-dihydrotriazolo[4,5-b]pyrazin-3-yl]ethyl]morpholine?
The IUPAC name of (2R)-4-[5-[4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]pyrimidin-2-yl]-2-[2-[5-(1-methylpyrazol-4-yl)-4,5-dihydrotriazolo[4,5-b]pyrazin-3-yl]ethyl]morpholine (CID 137307762) is (2R)-4-[5-[4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]pyrimidin-2-yl]-2-[2-[5-(1-methylpyrazol-4-yl)-4,5-dihydrotriazolo[4,5-b]pyrazin-3-yl]ethyl]morpholine.
What is the SMILES notation for (2R)-4-[5-[4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]pyrimidin-2-yl]-2-[2-[5-(1-methylpyrazol-4-yl)-4,5-dihydrotriazolo[4,5-b]pyrazin-3-yl]ethyl]morpholine?
The canonical SMILES for (2R)-4-[5-[4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]pyrimidin-2-yl]-2-[2-[5-(1-methylpyrazol-4-yl)-4,5-dihydrotriazolo[4,5-b]pyrazin-3-yl]ethyl]morpholine is CN1CCN(CCOc2ccc(-c3cnc(N4CCO[C@H](CCn5nnc6c5NC(c5cnn(C)c5)C=N6)C4)nc3)cc2)CC1.
What is the InChIKey of (2R)-4-[5-[4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]pyrimidin-2-yl]-2-[2-[5-(1-methylpyrazol-4-yl)-4,5-dihydrotriazolo[4,5-b]pyrazin-3-yl]ethyl]morpholine?
The InChIKey is VGCJOUSLWOLLNT-QXPUDEPPSA-N. The full InChI is InChI=1S/C31H40N12O2/c1-39-9-11-41(12-10-39)13-15-44-26-5-3-23(4-6-26)24-17-33-31(34-18-24)42-14-16-45-27(22-42)7-8-43-30-29(37-38-43)32-20-28(36-30)25-19-35-40(2)21-25/h3-6,17-21,27-28,36H,7-16,22H2,1-2H3/t27-,28?/m1/s1.
What are the key properties of (2R)-4-[5-[4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]pyrimidin-2-yl]-2-[2-[5-(1-methylpyrazol-4-yl)-4,5-dihydrotriazolo[4,5-b]pyrazin-3-yl]ethyl]morpholine?
(2R)-4-[5-[4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]pyrimidin-2-yl]-2-[2-[5-(1-methylpyrazol-4-yl)-4,5-dihydrotriazolo[4,5-b]pyrazin-3-yl]ethyl]morpholine has a molecular weight of 612.74 g/mol, XLogP of 2.26, 10 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-4-[5-[4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]pyrimidin-2-yl]-2-[2-[5-(1-methylpyrazol-4-yl)-4,5-dihydrotriazolo[4,5-b]pyrazin-3-yl]ethyl]morpholine is sourced from PubChem (CID 137307762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).