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

C28H32N12O — CID 166142081

IUPAC(2S)-2-[[5-(1-methylpyrazol-4-yl)triazolo[4,5-b]pyrazin-1-yl]methyl]-4-[5-[4-(piperazin-1-ylmethyl)phenyl]pyrimidin-2-yl]morpholine
SMILESCn1cc(-c2cnc3c(nnn3C[C@@H]3CN(c4ncc(-c5ccc(CN6CCNCC6)cc5)cn4)CCO3)n2)cn1
InChIInChI=1S/C28H32N12O/c1-37-17-23(14-33-37)25-15-30-27-26(34-25)35-36-40(27)19-24-18-39(10-11-41-24)28-31-12-22(13-32-28)21-4-2-20(3-5-21)16-38-8-6-29-7-9-38/h2-5,12-15,17,24,29H,6-11,16,18-19H2,1H3/t24-/m0/s1
InChIKeyFHFCQRXLEIEYHX-DEOSSOPVSA-N
MW552.65 g/mol
LogP1.39
Rot. Bonds7

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

(2S)-2-[[5-(1-methylpyrazol-4-yl)triazolo[4,5-b]pyrazin-1-yl]methyl]-4-[5-[4-(piperazin-1-ylmethyl)phenyl]pyrimidin-2-yl]morpholine (PubChem CID 166142081) has the molecular formula C28H32N12O and a molecular weight of 552.65 g/mol. Its IUPAC name is (2S)-2-[[5-(1-methylpyrazol-4-yl)triazolo[4,5-b]pyrazin-1-yl]methyl]-4-[5-[4-(piperazin-1-ylmethyl)phenyl]pyrimidin-2-yl]morpholine.

Molecular Properties

Compound Name(2S)-2-[[5-(1-methylpyrazol-4-yl)triazolo[4,5-b]pyrazin-1-yl]methyl]-4-[5-[4-(piperazin-1-ylmethyl)phenyl]pyrimidin-2-yl]morpholine
PubChem CID166142081
Molecular FormulaC28H32N12O
Molecular Weight552.65 g/mol
Exact Mass552.28
IUPAC Name(2S)-2-[[5-(1-methylpyrazol-4-yl)triazolo[4,5-b]pyrazin-1-yl]methyl]-4-[5-[4-(piperazin-1-ylmethyl)phenyl]pyrimidin-2-yl]morpholine
SMILESCn1cc(-c2cnc3c(nnn3C[C@@H]3CN(c4ncc(-c5ccc(CN6CCNCC6)cc5)cn4)CCO3)n2)cn1
InChIInChI=1S/C28H32N12O/c1-37-17-23(14-33-37)25-15-30-27-26(34-25)35-36-40(27)19-24-18-39(10-11-41-24)28-31-12-22(13-32-28)21-4-2-20(3-5-21)16-38-8-6-29-7-9-38/h2-5,12-15,17,24,29H,6-11,16,18-19H2,1H3/t24-/m0/s1
InChIKeyFHFCQRXLEIEYHX-DEOSSOPVSA-N
XLogP1.39
TPSA127.83 Ų
H-Bond Donors1
H-Bond Acceptors13
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.65
LogP ≤ 51.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1013

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[5-(1-methylpyrazol-4-yl)triazolo[4,5-b]pyrazin-1-yl]methyl]-4-[5-[4-(piperazin-1-ylmethyl)phenyl]pyrimidin-2-yl]morpholine?
The IUPAC name of (2S)-2-[[5-(1-methylpyrazol-4-yl)triazolo[4,5-b]pyrazin-1-yl]methyl]-4-[5-[4-(piperazin-1-ylmethyl)phenyl]pyrimidin-2-yl]morpholine (CID 166142081) is (2S)-2-[[5-(1-methylpyrazol-4-yl)triazolo[4,5-b]pyrazin-1-yl]methyl]-4-[5-[4-(piperazin-1-ylmethyl)phenyl]pyrimidin-2-yl]morpholine.
What is the SMILES notation for (2S)-2-[[5-(1-methylpyrazol-4-yl)triazolo[4,5-b]pyrazin-1-yl]methyl]-4-[5-[4-(piperazin-1-ylmethyl)phenyl]pyrimidin-2-yl]morpholine?
The canonical SMILES for (2S)-2-[[5-(1-methylpyrazol-4-yl)triazolo[4,5-b]pyrazin-1-yl]methyl]-4-[5-[4-(piperazin-1-ylmethyl)phenyl]pyrimidin-2-yl]morpholine is Cn1cc(-c2cnc3c(nnn3C[C@@H]3CN(c4ncc(-c5ccc(CN6CCNCC6)cc5)cn4)CCO3)n2)cn1.
What is the InChIKey of (2S)-2-[[5-(1-methylpyrazol-4-yl)triazolo[4,5-b]pyrazin-1-yl]methyl]-4-[5-[4-(piperazin-1-ylmethyl)phenyl]pyrimidin-2-yl]morpholine?
The InChIKey is FHFCQRXLEIEYHX-DEOSSOPVSA-N. The full InChI is InChI=1S/C28H32N12O/c1-37-17-23(14-33-37)25-15-30-27-26(34-25)35-36-40(27)19-24-18-39(10-11-41-24)28-31-12-22(13-32-28)21-4-2-20(3-5-21)16-38-8-6-29-7-9-38/h2-5,12-15,17,24,29H,6-11,16,18-19H2,1H3/t24-/m0/s1.
What are the key properties of (2S)-2-[[5-(1-methylpyrazol-4-yl)triazolo[4,5-b]pyrazin-1-yl]methyl]-4-[5-[4-(piperazin-1-ylmethyl)phenyl]pyrimidin-2-yl]morpholine?
(2S)-2-[[5-(1-methylpyrazol-4-yl)triazolo[4,5-b]pyrazin-1-yl]methyl]-4-[5-[4-(piperazin-1-ylmethyl)phenyl]pyrimidin-2-yl]morpholine has a molecular weight of 552.65 g/mol, XLogP of 1.39, 7 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[5-(1-methylpyrazol-4-yl)triazolo[4,5-b]pyrazin-1-yl]methyl]-4-[5-[4-(piperazin-1-ylmethyl)phenyl]pyrimidin-2-yl]morpholine is sourced from PubChem (CID 166142081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).