4-[(2S,6R)-2-[[4-[2-(azetidin-3-ylamino)pyrimidin-4-yl]piperazin-1-yl]methyl]-6-methylmorpholin-4-yl]-2-(methylideneamino)-3-[(Z)-prop-1-enyl]benzonitrile

C28H37N9O — CID 166897601

IUPAC4-[(2S,6R)-2-[[4-[2-(azetidin-3-ylamino)pyrimidin-4-yl]piperazin-1-yl]methyl]-6-methylmorpholin-4-yl]-2-(methylideneamino)-3-[(Z)-prop-1-enyl]benzonitrile
SMILESC=Nc1c(C#N)ccc(N2C[C@H](CN3CCN(c4ccnc(NC5CNC5)n4)CC3)O[C@H](C)C2)c1/C=C\C
InChIInChI=1S/C28H37N9O/c1-4-5-24-25(7-6-21(14-29)27(24)30-3)37-17-20(2)38-23(19-37)18-35-10-12-36(13-11-35)26-8-9-32-28(34-26)33-22-15-31-16-22/h4-9,20,22-23,31H,3,10-13,15-19H2,1-2H3,(H,32,33,34)/b5-4-/t20-,23+/m1/s1
InChIKeyHNMATPIEVFJTEI-AHFLKQANSA-N
MW515.67 g/mol
LogP2.51
Rot. Bonds8

About 4-[(2S,6R)-2-[[4-[2-(azetidin-3-ylamino)pyrimidin-4-yl]piperazin-1-yl]methyl]-6-methylmorpholin-4-yl]-2-(methylideneamino)-3-[(Z)-prop-1-enyl]benzonitrile

4-[(2S,6R)-2-[[4-[2-(azetidin-3-ylamino)pyrimidin-4-yl]piperazin-1-yl]methyl]-6-methylmorpholin-4-yl]-2-(methylideneamino)-3-[(Z)-prop-1-enyl]benzonitrile (PubChem CID 166897601) has the molecular formula C28H37N9O and a molecular weight of 515.67 g/mol. Its IUPAC name is 4-[(2S,6R)-2-[[4-[2-(azetidin-3-ylamino)pyrimidin-4-yl]piperazin-1-yl]methyl]-6-methylmorpholin-4-yl]-2-(methylideneamino)-3-[(Z)-prop-1-enyl]benzonitrile.

Molecular Properties

Compound Name4-[(2S,6R)-2-[[4-[2-(azetidin-3-ylamino)pyrimidin-4-yl]piperazin-1-yl]methyl]-6-methylmorpholin-4-yl]-2-(methylideneamino)-3-[(Z)-prop-1-enyl]benzonitrile
PubChem CID166897601
Molecular FormulaC28H37N9O
Molecular Weight515.67 g/mol
Exact Mass515.31
IUPAC Name4-[(2S,6R)-2-[[4-[2-(azetidin-3-ylamino)pyrimidin-4-yl]piperazin-1-yl]methyl]-6-methylmorpholin-4-yl]-2-(methylideneamino)-3-[(Z)-prop-1-enyl]benzonitrile
SMILESC=Nc1c(C#N)ccc(N2C[C@H](CN3CCN(c4ccnc(NC5CNC5)n4)CC3)O[C@H](C)C2)c1/C=C\C
InChIInChI=1S/C28H37N9O/c1-4-5-24-25(7-6-21(14-29)27(24)30-3)37-17-20(2)38-23(19-37)18-35-10-12-36(13-11-35)26-8-9-32-28(34-26)33-22-15-31-16-22/h4-9,20,22-23,31H,3,10-13,15-19H2,1-2H3,(H,32,33,34)/b5-4-/t20-,23+/m1/s1
InChIKeyHNMATPIEVFJTEI-AHFLKQANSA-N
XLogP2.51
TPSA104.94 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.67
LogP ≤ 52.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(2S,6R)-2-[[4-[2-(azetidin-3-ylamino)pyrimidin-4-yl]piperazin-1-yl]methyl]-6-methylmorpholin-4-yl]-2-(methylideneamino)-3-[(Z)-prop-1-enyl]benzonitrile?
The IUPAC name of 4-[(2S,6R)-2-[[4-[2-(azetidin-3-ylamino)pyrimidin-4-yl]piperazin-1-yl]methyl]-6-methylmorpholin-4-yl]-2-(methylideneamino)-3-[(Z)-prop-1-enyl]benzonitrile (CID 166897601) is 4-[(2S,6R)-2-[[4-[2-(azetidin-3-ylamino)pyrimidin-4-yl]piperazin-1-yl]methyl]-6-methylmorpholin-4-yl]-2-(methylideneamino)-3-[(Z)-prop-1-enyl]benzonitrile.
What is the SMILES notation for 4-[(2S,6R)-2-[[4-[2-(azetidin-3-ylamino)pyrimidin-4-yl]piperazin-1-yl]methyl]-6-methylmorpholin-4-yl]-2-(methylideneamino)-3-[(Z)-prop-1-enyl]benzonitrile?
The canonical SMILES for 4-[(2S,6R)-2-[[4-[2-(azetidin-3-ylamino)pyrimidin-4-yl]piperazin-1-yl]methyl]-6-methylmorpholin-4-yl]-2-(methylideneamino)-3-[(Z)-prop-1-enyl]benzonitrile is C=Nc1c(C#N)ccc(N2C[C@H](CN3CCN(c4ccnc(NC5CNC5)n4)CC3)O[C@H](C)C2)c1/C=C\C.
What is the InChIKey of 4-[(2S,6R)-2-[[4-[2-(azetidin-3-ylamino)pyrimidin-4-yl]piperazin-1-yl]methyl]-6-methylmorpholin-4-yl]-2-(methylideneamino)-3-[(Z)-prop-1-enyl]benzonitrile?
The InChIKey is HNMATPIEVFJTEI-AHFLKQANSA-N. The full InChI is InChI=1S/C28H37N9O/c1-4-5-24-25(7-6-21(14-29)27(24)30-3)37-17-20(2)38-23(19-37)18-35-10-12-36(13-11-35)26-8-9-32-28(34-26)33-22-15-31-16-22/h4-9,20,22-23,31H,3,10-13,15-19H2,1-2H3,(H,32,33,34)/b5-4-/t20-,23+/m1/s1.
What are the key properties of 4-[(2S,6R)-2-[[4-[2-(azetidin-3-ylamino)pyrimidin-4-yl]piperazin-1-yl]methyl]-6-methylmorpholin-4-yl]-2-(methylideneamino)-3-[(Z)-prop-1-enyl]benzonitrile?
4-[(2S,6R)-2-[[4-[2-(azetidin-3-ylamino)pyrimidin-4-yl]piperazin-1-yl]methyl]-6-methylmorpholin-4-yl]-2-(methylideneamino)-3-[(Z)-prop-1-enyl]benzonitrile has a molecular weight of 515.67 g/mol, XLogP of 2.51, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2S,6R)-2-[[4-[2-(azetidin-3-ylamino)pyrimidin-4-yl]piperazin-1-yl]methyl]-6-methylmorpholin-4-yl]-2-(methylideneamino)-3-[(Z)-prop-1-enyl]benzonitrile is sourced from PubChem (CID 166897601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).