4-[[2-[5-chloro-2-[[4-(1-methoxypropan-2-ylamino)cyclohexyl]amino]pyrimidin-4-yl]-4-pyridinyl]oxymethyl]oxane-4-carbonitrile

C26H35ClN6O3 — CID 123573037

IUPAC4-[[2-[5-chloro-2-[[4-(1-methoxypropan-2-ylamino)cyclohexyl]amino]pyrimidin-4-yl]-4-pyridinyl]oxymethyl]oxane-4-carbonitrile
SMILESCOCC(C)NC1CCC(Nc2ncc(Cl)c(-c3cc(OCC4(C#N)CCOCC4)ccn3)n2)CC1
InChIInChI=1S/C26H35ClN6O3/c1-18(15-34-2)31-19-3-5-20(6-4-19)32-25-30-14-22(27)24(33-25)23-13-21(7-10-29-23)36-17-26(16-28)8-11-35-12-9-26/h7,10,13-14,18-20,31H,3-6,8-9,11-12,15,17H2,1-2H3,(H,30,32,33)
InChIKeyPRWCUIJRIUVOAR-UHFFFAOYSA-N
MW515.06 g/mol
LogP4.24
Rot. Bonds10

About 4-[[2-[5-chloro-2-[[4-(1-methoxypropan-2-ylamino)cyclohexyl]amino]pyrimidin-4-yl]-4-pyridinyl]oxymethyl]oxane-4-carbonitrile

4-[[2-[5-chloro-2-[[4-(1-methoxypropan-2-ylamino)cyclohexyl]amino]pyrimidin-4-yl]-4-pyridinyl]oxymethyl]oxane-4-carbonitrile (PubChem CID 123573037) has the molecular formula C26H35ClN6O3 and a molecular weight of 515.06 g/mol. Its IUPAC name is 4-[[2-[5-chloro-2-[[4-(1-methoxypropan-2-ylamino)cyclohexyl]amino]pyrimidin-4-yl]-4-pyridinyl]oxymethyl]oxane-4-carbonitrile.

Molecular Properties

Compound Name4-[[2-[5-chloro-2-[[4-(1-methoxypropan-2-ylamino)cyclohexyl]amino]pyrimidin-4-yl]-4-pyridinyl]oxymethyl]oxane-4-carbonitrile
PubChem CID123573037
Molecular FormulaC26H35ClN6O3
Molecular Weight515.06 g/mol
Exact Mass514.25
IUPAC Name4-[[2-[5-chloro-2-[[4-(1-methoxypropan-2-ylamino)cyclohexyl]amino]pyrimidin-4-yl]-4-pyridinyl]oxymethyl]oxane-4-carbonitrile
SMILESCOCC(C)NC1CCC(Nc2ncc(Cl)c(-c3cc(OCC4(C#N)CCOCC4)ccn3)n2)CC1
InChIInChI=1S/C26H35ClN6O3/c1-18(15-34-2)31-19-3-5-20(6-4-19)32-25-30-14-22(27)24(33-25)23-13-21(7-10-29-23)36-17-26(16-28)8-11-35-12-9-26/h7,10,13-14,18-20,31H,3-6,8-9,11-12,15,17H2,1-2H3,(H,30,32,33)
InChIKeyPRWCUIJRIUVOAR-UHFFFAOYSA-N
XLogP4.24
TPSA114.21 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.06
LogP ≤ 54.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 4-[[2-[5-chloro-2-[[4-(1-methoxypropan-2-ylamino)cyclohexyl]amino]pyrimidin-4-yl]-4-pyridinyl]oxymethyl]oxane-4-carbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[[4-[5-fluoro-2-[[4-(1-methoxypropan-2-ylamino)cyclohexyl]amino]pyrimidin-4-yl]-2-pyridinyl]oxymethyl]oxane-4-carbonitrile
CID 123755176
4-[[6-[5-chloro-2-[[4-(1-methoxypropan-2-ylamino)cyclohexyl]amino]-4-pyridinyl]pyrazin-2-yl]oxymethyl]oxane-4-carbonitrile
CID 77460757
4-[[6-[6-[[4-(1-methoxypropan-2-ylamino)cyclohexyl]amino]pyrimidin-4-yl]pyrimidin-4-yl]oxymethyl]oxane-4-carbonitrile
CID 123865583
CID 88919842
CID 88919842
CID 88919844
CID 88919844
4-[[6-[5-chloro-2-[[4-[[(2S)-1-(trideuteriomethoxy)propan-2-yl]amino]cyclohexyl]methyl]-4-pyridinyl]pyrazin-2-yl]oxymethyl]oxane-4-carbonitrile;4-[[6-[5-chloro-2-[[4-[[(2R)-1-(trideuteriomethoxy)propan-2-yl]amino]cyclohexyl]methyl]-4-pyridinyl]pyrazin-2-yl]oxymethyl]oxane-4-carbonitrile
CID 158880518
4-[[[5-[5-chloro-2-[[4-(1-methoxypropan-2-ylamino)cyclohexyl]amino]-4-pyridinyl]-2-fluoro-3-pyridinyl]amino]methyl]oxane-4-carbonitrile
CID 77327463
4-[[5-chloro-4-[6-[(4-cyanooxan-4-yl)methoxy]pyrazin-2-yl]-2-pyridinyl]amino]-N-(1-methoxypropan-2-yl)cyclohexan-1-amine oxide
CID 88920129
bis((Z)-but-2-enedioic acid);4-[[[4-[5-chloro-2-[[4-[[(2R)-1-methoxypropan-2-yl]amino]cyclohexyl]amino]-4-pyridinyl]-1,3-thiazol-2-yl]amino]methyl]oxane-4-carbonitrile
CID 171714151
1-[[3-[5-chloro-2-[[4-(1-methoxypropan-2-ylamino)cyclohexyl]amino]-4-pyridinyl]anilino]methyl]cyclopropane-1-carbonitrile
CID 77337821
1-N-[5-chloro-4-[6-(cyclopropylmethylamino)pyridazin-4-yl]pyrimidin-2-yl]-4-N-(1-methoxypropan-2-yl)cyclohexane-1,4-diamine
CID 123635117
4-[[[3-chloro-6-[[4-[[(2R)-1-methoxypropan-2-yl]amino]cyclohexyl]amino]-6-pyridin-4-yl-1H-pyridin-2-yl]amino]methyl]oxane-4-carbonitrile
CID 175694020

Frequently Asked Questions

What is the IUPAC name of 4-[[2-[5-chloro-2-[[4-(1-methoxypropan-2-ylamino)cyclohexyl]amino]pyrimidin-4-yl]-4-pyridinyl]oxymethyl]oxane-4-carbonitrile?
The IUPAC name of 4-[[2-[5-chloro-2-[[4-(1-methoxypropan-2-ylamino)cyclohexyl]amino]pyrimidin-4-yl]-4-pyridinyl]oxymethyl]oxane-4-carbonitrile (CID 123573037) is 4-[[2-[5-chloro-2-[[4-(1-methoxypropan-2-ylamino)cyclohexyl]amino]pyrimidin-4-yl]-4-pyridinyl]oxymethyl]oxane-4-carbonitrile.
What is the SMILES notation for 4-[[2-[5-chloro-2-[[4-(1-methoxypropan-2-ylamino)cyclohexyl]amino]pyrimidin-4-yl]-4-pyridinyl]oxymethyl]oxane-4-carbonitrile?
The canonical SMILES for 4-[[2-[5-chloro-2-[[4-(1-methoxypropan-2-ylamino)cyclohexyl]amino]pyrimidin-4-yl]-4-pyridinyl]oxymethyl]oxane-4-carbonitrile is COCC(C)NC1CCC(Nc2ncc(Cl)c(-c3cc(OCC4(C#N)CCOCC4)ccn3)n2)CC1.
What is the InChIKey of 4-[[2-[5-chloro-2-[[4-(1-methoxypropan-2-ylamino)cyclohexyl]amino]pyrimidin-4-yl]-4-pyridinyl]oxymethyl]oxane-4-carbonitrile?
The InChIKey is PRWCUIJRIUVOAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35ClN6O3/c1-18(15-34-2)31-19-3-5-20(6-4-19)32-25-30-14-22(27)24(33-25)23-13-21(7-10-29-23)36-17-26(16-28)8-11-35-12-9-26/h7,10,13-14,18-20,31H,3-6,8-9,11-12,15,17H2,1-2H3,(H,30,32,33).
What are the key properties of 4-[[2-[5-chloro-2-[[4-(1-methoxypropan-2-ylamino)cyclohexyl]amino]pyrimidin-4-yl]-4-pyridinyl]oxymethyl]oxane-4-carbonitrile?
4-[[2-[5-chloro-2-[[4-(1-methoxypropan-2-ylamino)cyclohexyl]amino]pyrimidin-4-yl]-4-pyridinyl]oxymethyl]oxane-4-carbonitrile has a molecular weight of 515.06 g/mol, XLogP of 4.24, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-[5-chloro-2-[[4-(1-methoxypropan-2-ylamino)cyclohexyl]amino]pyrimidin-4-yl]-4-pyridinyl]oxymethyl]oxane-4-carbonitrile is sourced from PubChem (CID 123573037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).