(2S)-4-[5-[3-fluoro-4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrimidin-2-yl]-2-[[5-(1-methylpyrazol-4-yl)triazolo[4,5-b]pyrazin-3-yl]methyl]morpholine

C29H33FN12O — CID 118364826

IUPAC(2S)-4-[5-[3-fluoro-4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrimidin-2-yl]-2-[[5-(1-methylpyrazol-4-yl)triazolo[4,5-b]pyrazin-3-yl]methyl]morpholine
SMILESCN1CCN(Cc2ccc(-c3cnc(N4CCO[C@H](Cn5nnc6ncc(-c7cnn(C)c7)nc65)C4)nc3)cc2F)CC1
InChIInChI=1S/C29H33FN12O/c1-38-5-7-40(8-6-38)17-21-4-3-20(11-25(21)30)22-12-32-29(33-13-22)41-9-10-43-24(18-41)19-42-28-27(36-37-42)31-15-26(35-28)23-14-34-39(2)16-23/h3-4,11-16,24H,5-10,17-19H2,1-2H3/t24-/m0/s1
InChIKeySMTCMAHEFDSMPT-DEOSSOPVSA-N
MW584.66 g/mol
LogP1.87
Rot. Bonds7

About (2S)-4-[5-[3-fluoro-4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrimidin-2-yl]-2-[[5-(1-methylpyrazol-4-yl)triazolo[4,5-b]pyrazin-3-yl]methyl]morpholine

(2S)-4-[5-[3-fluoro-4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrimidin-2-yl]-2-[[5-(1-methylpyrazol-4-yl)triazolo[4,5-b]pyrazin-3-yl]methyl]morpholine (PubChem CID 118364826) has the molecular formula C29H33FN12O and a molecular weight of 584.66 g/mol. Its IUPAC name is (2S)-4-[5-[3-fluoro-4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrimidin-2-yl]-2-[[5-(1-methylpyrazol-4-yl)triazolo[4,5-b]pyrazin-3-yl]methyl]morpholine.

Molecular Properties

Compound Name(2S)-4-[5-[3-fluoro-4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrimidin-2-yl]-2-[[5-(1-methylpyrazol-4-yl)triazolo[4,5-b]pyrazin-3-yl]methyl]morpholine
PubChem CID118364826
Molecular FormulaC29H33FN12O
Molecular Weight584.66 g/mol
Exact Mass584.29
IUPAC Name(2S)-4-[5-[3-fluoro-4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrimidin-2-yl]-2-[[5-(1-methylpyrazol-4-yl)triazolo[4,5-b]pyrazin-3-yl]methyl]morpholine
SMILESCN1CCN(Cc2ccc(-c3cnc(N4CCO[C@H](Cn5nnc6ncc(-c7cnn(C)c7)nc65)C4)nc3)cc2F)CC1
InChIInChI=1S/C29H33FN12O/c1-38-5-7-40(8-6-38)17-21-4-3-20(11-25(21)30)22-12-32-29(33-13-22)41-9-10-43-24(18-41)19-42-28-27(36-37-42)31-15-26(35-28)23-14-34-39(2)16-23/h3-4,11-16,24H,5-10,17-19H2,1-2H3/t24-/m0/s1
InChIKeySMTCMAHEFDSMPT-DEOSSOPVSA-N
XLogP1.87
TPSA119.04 Ų
H-Bond Donors
H-Bond Acceptors13
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.66
LogP ≤ 51.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1013

Analyze (2S)-4-[5-[3-fluoro-4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrimidin-2-yl]-2-[[5-(1-methylpyrazol-4-yl)triazolo[4,5-b]pyrazin-3-yl]methyl]morpholine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-4-[5-[3-fluoro-4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrimidin-2-yl]-2-[[5-(1-methylpyrazol-4-yl)triazolo[4,5-b]pyrazin-3-yl]methyl]morpholine?
The IUPAC name of (2S)-4-[5-[3-fluoro-4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrimidin-2-yl]-2-[[5-(1-methylpyrazol-4-yl)triazolo[4,5-b]pyrazin-3-yl]methyl]morpholine (CID 118364826) is (2S)-4-[5-[3-fluoro-4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrimidin-2-yl]-2-[[5-(1-methylpyrazol-4-yl)triazolo[4,5-b]pyrazin-3-yl]methyl]morpholine.
What is the SMILES notation for (2S)-4-[5-[3-fluoro-4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrimidin-2-yl]-2-[[5-(1-methylpyrazol-4-yl)triazolo[4,5-b]pyrazin-3-yl]methyl]morpholine?
The canonical SMILES for (2S)-4-[5-[3-fluoro-4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrimidin-2-yl]-2-[[5-(1-methylpyrazol-4-yl)triazolo[4,5-b]pyrazin-3-yl]methyl]morpholine is CN1CCN(Cc2ccc(-c3cnc(N4CCO[C@H](Cn5nnc6ncc(-c7cnn(C)c7)nc65)C4)nc3)cc2F)CC1.
What is the InChIKey of (2S)-4-[5-[3-fluoro-4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrimidin-2-yl]-2-[[5-(1-methylpyrazol-4-yl)triazolo[4,5-b]pyrazin-3-yl]methyl]morpholine?
The InChIKey is SMTCMAHEFDSMPT-DEOSSOPVSA-N. The full InChI is InChI=1S/C29H33FN12O/c1-38-5-7-40(8-6-38)17-21-4-3-20(11-25(21)30)22-12-32-29(33-13-22)41-9-10-43-24(18-41)19-42-28-27(36-37-42)31-15-26(35-28)23-14-34-39(2)16-23/h3-4,11-16,24H,5-10,17-19H2,1-2H3/t24-/m0/s1.
What are the key properties of (2S)-4-[5-[3-fluoro-4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrimidin-2-yl]-2-[[5-(1-methylpyrazol-4-yl)triazolo[4,5-b]pyrazin-3-yl]methyl]morpholine?
(2S)-4-[5-[3-fluoro-4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrimidin-2-yl]-2-[[5-(1-methylpyrazol-4-yl)triazolo[4,5-b]pyrazin-3-yl]methyl]morpholine has a molecular weight of 584.66 g/mol, XLogP of 1.87, 7 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-[5-[3-fluoro-4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrimidin-2-yl]-2-[[5-(1-methylpyrazol-4-yl)triazolo[4,5-b]pyrazin-3-yl]methyl]morpholine is sourced from PubChem (CID 118364826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).