tert-butyl 4-[6-[[6-[3-cyano-4-(oxan-4-yloxy)phenyl]pyrimidin-4-yl]amino]-2-methoxy-3-pyridinyl]piperidine-1-carboxylate

C32H38N6O5 — CID 138561986

IUPACtert-butyl 4-[6-[[6-[3-cyano-4-(oxan-4-yloxy)phenyl]pyrimidin-4-yl]amino]-2-methoxy-3-pyridinyl]piperidine-1-carboxylate
SMILESCOc1nc(Nc2cc(-c3ccc(OC4CCOCC4)c(C#N)c3)ncn2)ccc1C1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C32H38N6O5/c1-32(2,3)43-31(39)38-13-9-21(10-14-38)25-6-8-28(37-30(25)40-4)36-29-18-26(34-20-35-29)22-5-7-27(23(17-22)19-33)42-24-11-15-41-16-12-24/h5-8,17-18,20-21,24H,9-16H2,1-4H3,(H,34,35,36,37)
InChIKeyOYBJXCSNEGRUAM-UHFFFAOYSA-N
MW586.69 g/mol
LogP5.83
Rot. Bonds7

About tert-butyl 4-[6-[[6-[3-cyano-4-(oxan-4-yloxy)phenyl]pyrimidin-4-yl]amino]-2-methoxy-3-pyridinyl]piperidine-1-carboxylate

tert-butyl 4-[6-[[6-[3-cyano-4-(oxan-4-yloxy)phenyl]pyrimidin-4-yl]amino]-2-methoxy-3-pyridinyl]piperidine-1-carboxylate (PubChem CID 138561986) has the molecular formula C32H38N6O5 and a molecular weight of 586.69 g/mol. Its IUPAC name is tert-butyl 4-[6-[[6-[3-cyano-4-(oxan-4-yloxy)phenyl]pyrimidin-4-yl]amino]-2-methoxy-3-pyridinyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[6-[[6-[3-cyano-4-(oxan-4-yloxy)phenyl]pyrimidin-4-yl]amino]-2-methoxy-3-pyridinyl]piperidine-1-carboxylate
PubChem CID138561986
Molecular FormulaC32H38N6O5
Molecular Weight586.69 g/mol
Exact Mass586.29
IUPAC Nametert-butyl 4-[6-[[6-[3-cyano-4-(oxan-4-yloxy)phenyl]pyrimidin-4-yl]amino]-2-methoxy-3-pyridinyl]piperidine-1-carboxylate
SMILESCOc1nc(Nc2cc(-c3ccc(OC4CCOCC4)c(C#N)c3)ncn2)ccc1C1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C32H38N6O5/c1-32(2,3)43-31(39)38-13-9-21(10-14-38)25-6-8-28(37-30(25)40-4)36-29-18-26(34-20-35-29)22-5-7-27(23(17-22)19-33)42-24-11-15-41-16-12-24/h5-8,17-18,20-21,24H,9-16H2,1-4H3,(H,34,35,36,37)
InChIKeyOYBJXCSNEGRUAM-UHFFFAOYSA-N
XLogP5.83
TPSA131.72 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500586.69
LogP ≤ 55.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze tert-butyl 4-[6-[[6-[3-cyano-4-(oxan-4-yloxy)phenyl]pyrimidin-4-yl]amino]-2-methoxy-3-pyridinyl]piperidine-1-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

IKK epsilon-IN-1
CID 51049969
2-(Oxan-4-yloxy)-5-[2-[(4-piperidin-4-yl-2-pyridinyl)amino]-4-pyridinyl]benzonitrile
CID 71528852
Tert-butyl 4-[[4-[[4-(4-cyano-2,6-dimethylphenoxy)pyrimidin-2-yl]amino]phenyl]methylamino]piperidine-1-carboxylate
CID 146000377
Tert-butyl 4-[3-[4-[2-(4-cyanoanilino)pyrimidin-4-yl]oxy-3,5-dimethylphenyl]prop-2-ynylidene]piperidine-1-carboxylate
CID 164611978
2-(Oxan-4-yloxy)-5-[2-[(5-piperidin-4-ylpyrazin-2-yl)amino]-4-pyridinyl]benzonitrile
CID 71294939
5-[2-[[4-(4-Methylpiperazin-1-yl)-2-pyridinyl]amino]-4-pyridinyl]-2-(oxan-4-yloxy)benzonitrile
CID 71295091
2-(Oxan-4-yloxy)-5-[2-(5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-2-ylamino)-4-pyridinyl]benzonitrile
CID 71295092
2-(Oxan-4-yloxy)-5-[2-[(5-piperidin-4-ylpyrimidin-2-yl)amino]-4-pyridinyl]benzonitrile
CID 71295113
2-(Oxan-4-yloxy)-5-[2-[[5-(oxan-4-yl)pyrazin-2-yl]amino]-4-pyridinyl]benzonitrile
CID 71295120
2-(Oxan-4-yloxy)-5-[2-(pyrimidin-2-ylamino)-4-pyridinyl]benzonitrile
CID 71295171
5-[2-[[5-(Morpholin-4-ylmethyl)-2-pyridinyl]amino]-4-pyridinyl]-2-(oxan-4-yloxy)benzonitrile
CID 71295191
2-(Oxan-4-yloxy)-5-[2-[(4-piperidin-4-ylpyrimidin-2-yl)amino]-4-pyridinyl]benzonitrile
CID 71295205

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[6-[[6-[3-cyano-4-(oxan-4-yloxy)phenyl]pyrimidin-4-yl]amino]-2-methoxy-3-pyridinyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[6-[[6-[3-cyano-4-(oxan-4-yloxy)phenyl]pyrimidin-4-yl]amino]-2-methoxy-3-pyridinyl]piperidine-1-carboxylate (CID 138561986) is tert-butyl 4-[6-[[6-[3-cyano-4-(oxan-4-yloxy)phenyl]pyrimidin-4-yl]amino]-2-methoxy-3-pyridinyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[6-[[6-[3-cyano-4-(oxan-4-yloxy)phenyl]pyrimidin-4-yl]amino]-2-methoxy-3-pyridinyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[6-[[6-[3-cyano-4-(oxan-4-yloxy)phenyl]pyrimidin-4-yl]amino]-2-methoxy-3-pyridinyl]piperidine-1-carboxylate is COc1nc(Nc2cc(-c3ccc(OC4CCOCC4)c(C#N)c3)ncn2)ccc1C1CCN(C(=O)OC(C)(C)C)CC1.
What is the InChIKey of tert-butyl 4-[6-[[6-[3-cyano-4-(oxan-4-yloxy)phenyl]pyrimidin-4-yl]amino]-2-methoxy-3-pyridinyl]piperidine-1-carboxylate?
The InChIKey is OYBJXCSNEGRUAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H38N6O5/c1-32(2,3)43-31(39)38-13-9-21(10-14-38)25-6-8-28(37-30(25)40-4)36-29-18-26(34-20-35-29)22-5-7-27(23(17-22)19-33)42-24-11-15-41-16-12-24/h5-8,17-18,20-21,24H,9-16H2,1-4H3,(H,34,35,36,37).
What are the key properties of tert-butyl 4-[6-[[6-[3-cyano-4-(oxan-4-yloxy)phenyl]pyrimidin-4-yl]amino]-2-methoxy-3-pyridinyl]piperidine-1-carboxylate?
tert-butyl 4-[6-[[6-[3-cyano-4-(oxan-4-yloxy)phenyl]pyrimidin-4-yl]amino]-2-methoxy-3-pyridinyl]piperidine-1-carboxylate has a molecular weight of 586.69 g/mol, XLogP of 5.83, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[6-[[6-[3-cyano-4-(oxan-4-yloxy)phenyl]pyrimidin-4-yl]amino]-2-methoxy-3-pyridinyl]piperidine-1-carboxylate is sourced from PubChem (CID 138561986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).