4-[2-(2-methoxy-4-piperidin-1-ylanilino)pyrimidin-5-yl]-2-[1-(tetrazol-1-yl)propan-2-yloxy]benzonitrile

C27H29N9O2 — CID 146304801

IUPAC4-[2-(2-methoxy-4-piperidin-1-ylanilino)pyrimidin-5-yl]-2-[1-(tetrazol-1-yl)propan-2-yloxy]benzonitrile
SMILESCOc1cc(N2CCCCC2)ccc1Nc1ncc(-c2ccc(C#N)c(OC(C)Cn3cnnn3)c2)cn1
InChIInChI=1S/C27H29N9O2/c1-19(17-36-18-31-33-34-36)38-25-12-20(6-7-21(25)14-28)22-15-29-27(30-16-22)32-24-9-8-23(13-26(24)37-2)35-10-4-3-5-11-35/h6-9,12-13,15-16,18-19H,3-5,10-11,17H2,1-2H3,(H,29,30,32)
InChIKeyGIDGRQZPZYGOQB-UHFFFAOYSA-N
MW511.59 g/mol
LogP4.21
Rot. Bonds9

About 4-[2-(2-methoxy-4-piperidin-1-ylanilino)pyrimidin-5-yl]-2-[1-(tetrazol-1-yl)propan-2-yloxy]benzonitrile

4-[2-(2-methoxy-4-piperidin-1-ylanilino)pyrimidin-5-yl]-2-[1-(tetrazol-1-yl)propan-2-yloxy]benzonitrile (PubChem CID 146304801) has the molecular formula C27H29N9O2 and a molecular weight of 511.59 g/mol. Its IUPAC name is 4-[2-(2-methoxy-4-piperidin-1-ylanilino)pyrimidin-5-yl]-2-[1-(tetrazol-1-yl)propan-2-yloxy]benzonitrile.

Molecular Properties

Compound Name4-[2-(2-methoxy-4-piperidin-1-ylanilino)pyrimidin-5-yl]-2-[1-(tetrazol-1-yl)propan-2-yloxy]benzonitrile
PubChem CID146304801
Molecular FormulaC27H29N9O2
Molecular Weight511.59 g/mol
Exact Mass511.24
IUPAC Name4-[2-(2-methoxy-4-piperidin-1-ylanilino)pyrimidin-5-yl]-2-[1-(tetrazol-1-yl)propan-2-yloxy]benzonitrile
SMILESCOc1cc(N2CCCCC2)ccc1Nc1ncc(-c2ccc(C#N)c(OC(C)Cn3cnnn3)c2)cn1
InChIInChI=1S/C27H29N9O2/c1-19(17-36-18-31-33-34-36)38-25-12-20(6-7-21(25)14-28)22-15-29-27(30-16-22)32-24-9-8-23(13-26(24)37-2)35-10-4-3-5-11-35/h6-9,12-13,15-16,18-19H,3-5,10-11,17H2,1-2H3,(H,29,30,32)
InChIKeyGIDGRQZPZYGOQB-UHFFFAOYSA-N
XLogP4.21
TPSA126.90 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.59
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(2-methoxy-4-piperidin-1-ylanilino)pyrimidin-5-yl]-2-[1-(tetrazol-1-yl)propan-2-yloxy]benzonitrile?
The IUPAC name of 4-[2-(2-methoxy-4-piperidin-1-ylanilino)pyrimidin-5-yl]-2-[1-(tetrazol-1-yl)propan-2-yloxy]benzonitrile (CID 146304801) is 4-[2-(2-methoxy-4-piperidin-1-ylanilino)pyrimidin-5-yl]-2-[1-(tetrazol-1-yl)propan-2-yloxy]benzonitrile.
What is the SMILES notation for 4-[2-(2-methoxy-4-piperidin-1-ylanilino)pyrimidin-5-yl]-2-[1-(tetrazol-1-yl)propan-2-yloxy]benzonitrile?
The canonical SMILES for 4-[2-(2-methoxy-4-piperidin-1-ylanilino)pyrimidin-5-yl]-2-[1-(tetrazol-1-yl)propan-2-yloxy]benzonitrile is COc1cc(N2CCCCC2)ccc1Nc1ncc(-c2ccc(C#N)c(OC(C)Cn3cnnn3)c2)cn1.
What is the InChIKey of 4-[2-(2-methoxy-4-piperidin-1-ylanilino)pyrimidin-5-yl]-2-[1-(tetrazol-1-yl)propan-2-yloxy]benzonitrile?
The InChIKey is GIDGRQZPZYGOQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N9O2/c1-19(17-36-18-31-33-34-36)38-25-12-20(6-7-21(25)14-28)22-15-29-27(30-16-22)32-24-9-8-23(13-26(24)37-2)35-10-4-3-5-11-35/h6-9,12-13,15-16,18-19H,3-5,10-11,17H2,1-2H3,(H,29,30,32).
What are the key properties of 4-[2-(2-methoxy-4-piperidin-1-ylanilino)pyrimidin-5-yl]-2-[1-(tetrazol-1-yl)propan-2-yloxy]benzonitrile?
4-[2-(2-methoxy-4-piperidin-1-ylanilino)pyrimidin-5-yl]-2-[1-(tetrazol-1-yl)propan-2-yloxy]benzonitrile has a molecular weight of 511.59 g/mol, XLogP of 4.21, 9 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(2-methoxy-4-piperidin-1-ylanilino)pyrimidin-5-yl]-2-[1-(tetrazol-1-yl)propan-2-yloxy]benzonitrile is sourced from PubChem (CID 146304801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).