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

C26H35FN6O3 — CID 123755176

IUPAC4-[[4-[5-fluoro-2-[[4-(1-methoxypropan-2-ylamino)cyclohexyl]amino]pyrimidin-4-yl]-2-pyridinyl]oxymethyl]oxane-4-carbonitrile
SMILESCOCC(C)NC1CCC(Nc2ncc(F)c(-c3ccnc(OCC4(C#N)CCOCC4)c3)n2)CC1
InChIInChI=1S/C26H35FN6O3/c1-18(15-34-2)31-20-3-5-21(6-4-20)32-25-30-14-22(27)24(33-25)19-7-10-29-23(13-19)36-17-26(16-28)8-11-35-12-9-26/h7,10,13-14,18,20-21,31H,3-6,8-9,11-12,15,17H2,1-2H3,(H,30,32,33)
InChIKeySUAKZUNAYCEPBB-UHFFFAOYSA-N
MW498.60 g/mol
LogP3.72
Rot. Bonds10

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

4-[[4-[5-fluoro-2-[[4-(1-methoxypropan-2-ylamino)cyclohexyl]amino]pyrimidin-4-yl]-2-pyridinyl]oxymethyl]oxane-4-carbonitrile (PubChem CID 123755176) has the molecular formula C26H35FN6O3 and a molecular weight of 498.60 g/mol. Its IUPAC name is 4-[[4-[5-fluoro-2-[[4-(1-methoxypropan-2-ylamino)cyclohexyl]amino]pyrimidin-4-yl]-2-pyridinyl]oxymethyl]oxane-4-carbonitrile.

Molecular Properties

Compound Name4-[[4-[5-fluoro-2-[[4-(1-methoxypropan-2-ylamino)cyclohexyl]amino]pyrimidin-4-yl]-2-pyridinyl]oxymethyl]oxane-4-carbonitrile
PubChem CID123755176
Molecular FormulaC26H35FN6O3
Molecular Weight498.60 g/mol
Exact Mass498.28
IUPAC Name4-[[4-[5-fluoro-2-[[4-(1-methoxypropan-2-ylamino)cyclohexyl]amino]pyrimidin-4-yl]-2-pyridinyl]oxymethyl]oxane-4-carbonitrile
SMILESCOCC(C)NC1CCC(Nc2ncc(F)c(-c3ccnc(OCC4(C#N)CCOCC4)c3)n2)CC1
InChIInChI=1S/C26H35FN6O3/c1-18(15-34-2)31-20-3-5-21(6-4-20)32-25-30-14-22(27)24(33-25)19-7-10-29-23(13-19)36-17-26(16-28)8-11-35-12-9-26/h7,10,13-14,18,20-21,31H,3-6,8-9,11-12,15,17H2,1-2H3,(H,30,32,33)
InChIKeySUAKZUNAYCEPBB-UHFFFAOYSA-N
XLogP3.72
TPSA114.21 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.60
LogP ≤ 53.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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

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Related Compounds

N-[3-[2-(diethylamino)ethoxy]phenyl]-4-pyridin-4-ylpyrimidin-2-amine
CID 14347174
N-[4-[2-(Dimethylamino)ethoxy]phenyl]-4-(3-pyridinyl)-2-pyrimidinamine
CID 14347179
N-[4-[2-(diethylamino)ethoxy]phenyl]-4-pyridin-4-ylpyrimidin-2-amine
CID 14347181
N-[4-[2-(diethylamino)ethoxy]phenyl]-4-pyridin-3-ylpyrimidin-2-amine
CID 14347182
(16E)-14-methyl-20-oxa-5,7,14,22,27-pentazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8,10,12(26),16,21,23-decaene
CID 16739948
N-[4-[2-[bis(1-Methylethyl)amino]ethoxy]phenyl]-4-(3-pyridinyl)-2-pyrimidinamine
CID 15653017
2-[4-[[(1S)-2-methoxy-1-(6-methoxy-3-pyridinyl)ethyl]amino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-5-methylbenzonitrile
CID 25062942
N-[4-[[3-(2-methoxypyrimidin-5-yl)-2-pyridinyl]oxy]phenyl]-2,3-dihydropyridin-6-amine
CID 59374105
US10150728, Example I-523
CID 122497669
US10150728, Example I-525
CID 122497935
US10150728, Example I-524
CID 122497996
US10150728, Example I-531
CID 122498093

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[5-fluoro-2-[[4-(1-methoxypropan-2-ylamino)cyclohexyl]amino]pyrimidin-4-yl]-2-pyridinyl]oxymethyl]oxane-4-carbonitrile?
The IUPAC name of 4-[[4-[5-fluoro-2-[[4-(1-methoxypropan-2-ylamino)cyclohexyl]amino]pyrimidin-4-yl]-2-pyridinyl]oxymethyl]oxane-4-carbonitrile (CID 123755176) is 4-[[4-[5-fluoro-2-[[4-(1-methoxypropan-2-ylamino)cyclohexyl]amino]pyrimidin-4-yl]-2-pyridinyl]oxymethyl]oxane-4-carbonitrile.
What is the SMILES notation for 4-[[4-[5-fluoro-2-[[4-(1-methoxypropan-2-ylamino)cyclohexyl]amino]pyrimidin-4-yl]-2-pyridinyl]oxymethyl]oxane-4-carbonitrile?
The canonical SMILES for 4-[[4-[5-fluoro-2-[[4-(1-methoxypropan-2-ylamino)cyclohexyl]amino]pyrimidin-4-yl]-2-pyridinyl]oxymethyl]oxane-4-carbonitrile is COCC(C)NC1CCC(Nc2ncc(F)c(-c3ccnc(OCC4(C#N)CCOCC4)c3)n2)CC1.
What is the InChIKey of 4-[[4-[5-fluoro-2-[[4-(1-methoxypropan-2-ylamino)cyclohexyl]amino]pyrimidin-4-yl]-2-pyridinyl]oxymethyl]oxane-4-carbonitrile?
The InChIKey is SUAKZUNAYCEPBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35FN6O3/c1-18(15-34-2)31-20-3-5-21(6-4-20)32-25-30-14-22(27)24(33-25)19-7-10-29-23(13-19)36-17-26(16-28)8-11-35-12-9-26/h7,10,13-14,18,20-21,31H,3-6,8-9,11-12,15,17H2,1-2H3,(H,30,32,33).
What are the key properties of 4-[[4-[5-fluoro-2-[[4-(1-methoxypropan-2-ylamino)cyclohexyl]amino]pyrimidin-4-yl]-2-pyridinyl]oxymethyl]oxane-4-carbonitrile?
4-[[4-[5-fluoro-2-[[4-(1-methoxypropan-2-ylamino)cyclohexyl]amino]pyrimidin-4-yl]-2-pyridinyl]oxymethyl]oxane-4-carbonitrile has a molecular weight of 498.60 g/mol, XLogP of 3.72, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[5-fluoro-2-[[4-(1-methoxypropan-2-ylamino)cyclohexyl]amino]pyrimidin-4-yl]-2-pyridinyl]oxymethyl]oxane-4-carbonitrile is sourced from PubChem (CID 123755176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).