4-[2-[2-methoxy-4-(4-morpholin-4-ylpiperidin-1-yl)anilino]pyrimidin-5-yl]-2-[1-(1H-1,2,4-triazol-5-yloxy)propan-2-yloxy]benzonitrile

C32H37N9O4 — CID 146305451

IUPAC4-[2-[2-methoxy-4-(4-morpholin-4-ylpiperidin-1-yl)anilino]pyrimidin-5-yl]-2-[1-(1H-1,2,4-triazol-5-yloxy)propan-2-yloxy]benzonitrile
SMILESCOc1cc(N2CCC(N3CCOCC3)CC2)ccc1Nc1ncc(-c2ccc(C#N)c(OC(C)COc3ncn[nH]3)c2)cn1
InChIInChI=1S/C32H37N9O4/c1-22(20-44-32-36-21-37-39-32)45-29-15-23(3-4-24(29)17-33)25-18-34-31(35-19-25)38-28-6-5-27(16-30(28)42-2)40-9-7-26(8-10-40)41-11-13-43-14-12-41/h3-6,15-16,18-19,21-22,26H,7-14,20H2,1-2H3,(H,34,35,38)(H,36,37,39)
InChIKeyLECRWANCEBBCBK-UHFFFAOYSA-N
MW611.71 g/mol
LogP4.03
Rot. Bonds11

About 4-[2-[2-methoxy-4-(4-morpholin-4-ylpiperidin-1-yl)anilino]pyrimidin-5-yl]-2-[1-(1H-1,2,4-triazol-5-yloxy)propan-2-yloxy]benzonitrile

4-[2-[2-methoxy-4-(4-morpholin-4-ylpiperidin-1-yl)anilino]pyrimidin-5-yl]-2-[1-(1H-1,2,4-triazol-5-yloxy)propan-2-yloxy]benzonitrile (PubChem CID 146305451) has the molecular formula C32H37N9O4 and a molecular weight of 611.71 g/mol. Its IUPAC name is 4-[2-[2-methoxy-4-(4-morpholin-4-ylpiperidin-1-yl)anilino]pyrimidin-5-yl]-2-[1-(1H-1,2,4-triazol-5-yloxy)propan-2-yloxy]benzonitrile.

Molecular Properties

Compound Name4-[2-[2-methoxy-4-(4-morpholin-4-ylpiperidin-1-yl)anilino]pyrimidin-5-yl]-2-[1-(1H-1,2,4-triazol-5-yloxy)propan-2-yloxy]benzonitrile
PubChem CID146305451
Molecular FormulaC32H37N9O4
Molecular Weight611.71 g/mol
Exact Mass611.30
IUPAC Name4-[2-[2-methoxy-4-(4-morpholin-4-ylpiperidin-1-yl)anilino]pyrimidin-5-yl]-2-[1-(1H-1,2,4-triazol-5-yloxy)propan-2-yloxy]benzonitrile
SMILESCOc1cc(N2CCC(N3CCOCC3)CC2)ccc1Nc1ncc(-c2ccc(C#N)c(OC(C)COc3ncn[nH]3)c2)cn1
InChIInChI=1S/C32H37N9O4/c1-22(20-44-32-36-21-37-39-32)45-29-15-23(3-4-24(29)17-33)25-18-34-31(35-19-25)38-28-6-5-27(16-30(28)42-2)40-9-7-26(8-10-40)41-11-13-43-14-12-41/h3-6,15-16,18-19,21-22,26H,7-14,20H2,1-2H3,(H,34,35,38)(H,36,37,39)
InChIKeyLECRWANCEBBCBK-UHFFFAOYSA-N
XLogP4.03
TPSA146.57 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds11
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500611.71
LogP ≤ 54.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Analyze 4-[2-[2-methoxy-4-(4-morpholin-4-ylpiperidin-1-yl)anilino]pyrimidin-5-yl]-2-[1-(1H-1,2,4-triazol-5-yloxy)propan-2-yloxy]benzonitrile with MolForge

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Related Compounds

2-[(2S)-1-(difluoromethoxy)propan-2-yl]oxy-4-[2-[2-methoxy-5-(4-morpholin-4-ylpiperidin-1-yl)anilino]pyrimidin-5-yl]benzonitrile
CID 158209956
4-[2-[2-methoxy-4-(4-morpholin-4-ylpiperidin-1-yl)anilino]pyrimidin-5-yl]-2-[(2S)-1-(3-oxomorpholin-4-yl)propan-2-yl]oxybenzonitrile;sulfane
CID 163969408
4-[2-[2-methoxy-4-(4-morpholin-4-ylpiperidin-1-yl)anilino]pyrimidin-5-yl]-2-[(2S)-1-(triazol-1-yl)propan-2-yl]oxybenzonitrile
CID 146304886
N-[3-[2-cyano-5-[2-[2-methoxy-4-(4-morpholin-4-ylpiperidin-1-yl)anilino]pyrimidin-5-yl]phenoxy]butyl]acetamide
CID 146305403
4-[2-[2-methoxy-4-[4-(oxan-4-yl)piperazin-1-yl]anilino]pyrimidin-5-yl]-2-[(2S)-1-(tetrazol-1-yl)propan-2-yl]oxybenzonitrile
CID 146305339
4-[2-[2-methoxy-4-(4-morpholin-4-ylpiperidin-1-yl)anilino]pyrimidin-5-yl]-2-(2-pyrazol-1-ylethoxy)benzonitrile
CID 142442198
2-methoxy-4-[2-[2-methoxy-4-(4-piperidin-1-ylpiperidin-1-yl)anilino]pyrimidin-5-yl]benzonitrile
CID 155008944
4-[2-[2-methoxy-4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]pyrimidin-5-yl]-2-[1-(tetrazol-1-yl)propan-2-yloxy]benzonitrile
CID 146305438
2-methoxy-4-[2-[2-methoxy-5-(4-morpholin-4-ylcyclohexyl)anilino]pyrimidin-5-yl]benzonitrile
CID 166882340
4-[2-(2-methoxy-4-piperidin-1-ylanilino)pyrimidin-5-yl]-2-[1-(tetrazol-1-yl)propan-2-yloxy]benzonitrile
CID 146304801
4-[2-[4-(4-morpholin-4-ylpiperidin-1-yl)anilino]pyrimidin-5-yl]-2-[1-(tetrazol-1-ylmethylsulfanyl)ethoxy]benzonitrile
CID 155008974
CID 142442011
CID 142442011

Frequently Asked Questions

What is the IUPAC name of 4-[2-[2-methoxy-4-(4-morpholin-4-ylpiperidin-1-yl)anilino]pyrimidin-5-yl]-2-[1-(1H-1,2,4-triazol-5-yloxy)propan-2-yloxy]benzonitrile?
The IUPAC name of 4-[2-[2-methoxy-4-(4-morpholin-4-ylpiperidin-1-yl)anilino]pyrimidin-5-yl]-2-[1-(1H-1,2,4-triazol-5-yloxy)propan-2-yloxy]benzonitrile (CID 146305451) is 4-[2-[2-methoxy-4-(4-morpholin-4-ylpiperidin-1-yl)anilino]pyrimidin-5-yl]-2-[1-(1H-1,2,4-triazol-5-yloxy)propan-2-yloxy]benzonitrile.
What is the SMILES notation for 4-[2-[2-methoxy-4-(4-morpholin-4-ylpiperidin-1-yl)anilino]pyrimidin-5-yl]-2-[1-(1H-1,2,4-triazol-5-yloxy)propan-2-yloxy]benzonitrile?
The canonical SMILES for 4-[2-[2-methoxy-4-(4-morpholin-4-ylpiperidin-1-yl)anilino]pyrimidin-5-yl]-2-[1-(1H-1,2,4-triazol-5-yloxy)propan-2-yloxy]benzonitrile is COc1cc(N2CCC(N3CCOCC3)CC2)ccc1Nc1ncc(-c2ccc(C#N)c(OC(C)COc3ncn[nH]3)c2)cn1.
What is the InChIKey of 4-[2-[2-methoxy-4-(4-morpholin-4-ylpiperidin-1-yl)anilino]pyrimidin-5-yl]-2-[1-(1H-1,2,4-triazol-5-yloxy)propan-2-yloxy]benzonitrile?
The InChIKey is LECRWANCEBBCBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H37N9O4/c1-22(20-44-32-36-21-37-39-32)45-29-15-23(3-4-24(29)17-33)25-18-34-31(35-19-25)38-28-6-5-27(16-30(28)42-2)40-9-7-26(8-10-40)41-11-13-43-14-12-41/h3-6,15-16,18-19,21-22,26H,7-14,20H2,1-2H3,(H,34,35,38)(H,36,37,39).
What are the key properties of 4-[2-[2-methoxy-4-(4-morpholin-4-ylpiperidin-1-yl)anilino]pyrimidin-5-yl]-2-[1-(1H-1,2,4-triazol-5-yloxy)propan-2-yloxy]benzonitrile?
4-[2-[2-methoxy-4-(4-morpholin-4-ylpiperidin-1-yl)anilino]pyrimidin-5-yl]-2-[1-(1H-1,2,4-triazol-5-yloxy)propan-2-yloxy]benzonitrile has a molecular weight of 611.71 g/mol, XLogP of 4.03, 11 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[2-methoxy-4-(4-morpholin-4-ylpiperidin-1-yl)anilino]pyrimidin-5-yl]-2-[1-(1H-1,2,4-triazol-5-yloxy)propan-2-yloxy]benzonitrile is sourced from PubChem (CID 146305451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).