4-[[6-[6-[[4-(1-methoxypropan-2-ylamino)cyclohexyl]amino]pyrimidin-4-yl]pyrimidin-4-yl]oxymethyl]oxane-4-carbonitrile

C25H35N7O3 — CID 123865583

IUPAC4-[[6-[6-[[4-(1-methoxypropan-2-ylamino)cyclohexyl]amino]pyrimidin-4-yl]pyrimidin-4-yl]oxymethyl]oxane-4-carbonitrile
SMILESCOCC(C)NC1CCC(Nc2cc(-c3cc(OCC4(C#N)CCOCC4)ncn3)ncn2)CC1
InChIInChI=1S/C25H35N7O3/c1-18(13-33-2)31-19-3-5-20(6-4-19)32-23-11-21(27-16-29-23)22-12-24(30-17-28-22)35-15-25(14-26)7-9-34-10-8-25/h11-12,16-20,31H,3-10,13,15H2,1-2H3,(H,27,29,32)
InChIKeyNBLGOCRBMRGPNV-UHFFFAOYSA-N
MW481.60 g/mol
LogP2.98
Rot. Bonds10

About 4-[[6-[6-[[4-(1-methoxypropan-2-ylamino)cyclohexyl]amino]pyrimidin-4-yl]pyrimidin-4-yl]oxymethyl]oxane-4-carbonitrile

4-[[6-[6-[[4-(1-methoxypropan-2-ylamino)cyclohexyl]amino]pyrimidin-4-yl]pyrimidin-4-yl]oxymethyl]oxane-4-carbonitrile (PubChem CID 123865583) has the molecular formula C25H35N7O3 and a molecular weight of 481.60 g/mol. Its IUPAC name is 4-[[6-[6-[[4-(1-methoxypropan-2-ylamino)cyclohexyl]amino]pyrimidin-4-yl]pyrimidin-4-yl]oxymethyl]oxane-4-carbonitrile.

Molecular Properties

Compound Name4-[[6-[6-[[4-(1-methoxypropan-2-ylamino)cyclohexyl]amino]pyrimidin-4-yl]pyrimidin-4-yl]oxymethyl]oxane-4-carbonitrile
PubChem CID123865583
Molecular FormulaC25H35N7O3
Molecular Weight481.60 g/mol
Exact Mass481.28
IUPAC Name4-[[6-[6-[[4-(1-methoxypropan-2-ylamino)cyclohexyl]amino]pyrimidin-4-yl]pyrimidin-4-yl]oxymethyl]oxane-4-carbonitrile
SMILESCOCC(C)NC1CCC(Nc2cc(-c3cc(OCC4(C#N)CCOCC4)ncn3)ncn2)CC1
InChIInChI=1S/C25H35N7O3/c1-18(13-33-2)31-19-3-5-20(6-4-19)32-23-11-21(27-16-29-23)22-12-24(30-17-28-22)35-15-25(14-26)7-9-34-10-8-25/h11-12,16-20,31H,3-10,13,15H2,1-2H3,(H,27,29,32)
InChIKeyNBLGOCRBMRGPNV-UHFFFAOYSA-N
XLogP2.98
TPSA127.10 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.60
LogP ≤ 52.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 4-[[6-[6-[[4-(1-methoxypropan-2-ylamino)cyclohexyl]amino]pyrimidin-4-yl]pyrimidin-4-yl]oxymethyl]oxane-4-carbonitrile with MolForge

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Related Compounds

4-[[6-[5-chloro-2-[[4-(1-methoxypropan-2-ylamino)cyclohexyl]amino]-4-pyridinyl]pyrazin-2-yl]oxymethyl]oxane-4-carbonitrile
CID 77460757
4-N-(1-methoxypropan-2-yl)-1-N-[6-[6-(oxan-4-ylmethylamino)pyrimidin-4-yl]pyrimidin-4-yl]cyclohexane-1,4-diamine
CID 123477132
4-[[4-[5-fluoro-2-[[4-(1-methoxypropan-2-ylamino)cyclohexyl]amino]pyrimidin-4-yl]-2-pyridinyl]oxymethyl]oxane-4-carbonitrile
CID 123755176
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
4-[[2-[5-chloro-2-[[4-(1-methoxypropan-2-ylamino)cyclohexyl]amino]pyrimidin-4-yl]-4-pyridinyl]oxymethyl]oxane-4-carbonitrile
CID 123573037
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-N-(1-methoxypropan-2-yl)-1-N-[6-[6-[(1-methylcyclopropyl)methylamino]pyridazin-4-yl]pyrimidin-4-yl]cyclohexane-1,4-diamine
CID 123756892
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
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
1-[[[5-[5-fluoro-2-[[4-(1-methoxypropan-2-ylamino)cyclohexyl]amino]-4-pyridinyl]pyridazin-3-yl]amino]methyl]cyclopropane-1-carbonitrile
CID 123968270
1-N-[5-fluoro-4-[2-fluoro-5-[(4-methoxyoxan-4-yl)methylamino]phenyl]-2-pyridinyl]-4-N-[(2R)-1-methoxypropan-2-yl]cyclohexane-1,4-diamine
CID 67691970
CID 88919842
CID 88919842

Frequently Asked Questions

What is the IUPAC name of 4-[[6-[6-[[4-(1-methoxypropan-2-ylamino)cyclohexyl]amino]pyrimidin-4-yl]pyrimidin-4-yl]oxymethyl]oxane-4-carbonitrile?
The IUPAC name of 4-[[6-[6-[[4-(1-methoxypropan-2-ylamino)cyclohexyl]amino]pyrimidin-4-yl]pyrimidin-4-yl]oxymethyl]oxane-4-carbonitrile (CID 123865583) is 4-[[6-[6-[[4-(1-methoxypropan-2-ylamino)cyclohexyl]amino]pyrimidin-4-yl]pyrimidin-4-yl]oxymethyl]oxane-4-carbonitrile.
What is the SMILES notation for 4-[[6-[6-[[4-(1-methoxypropan-2-ylamino)cyclohexyl]amino]pyrimidin-4-yl]pyrimidin-4-yl]oxymethyl]oxane-4-carbonitrile?
The canonical SMILES for 4-[[6-[6-[[4-(1-methoxypropan-2-ylamino)cyclohexyl]amino]pyrimidin-4-yl]pyrimidin-4-yl]oxymethyl]oxane-4-carbonitrile is COCC(C)NC1CCC(Nc2cc(-c3cc(OCC4(C#N)CCOCC4)ncn3)ncn2)CC1.
What is the InChIKey of 4-[[6-[6-[[4-(1-methoxypropan-2-ylamino)cyclohexyl]amino]pyrimidin-4-yl]pyrimidin-4-yl]oxymethyl]oxane-4-carbonitrile?
The InChIKey is NBLGOCRBMRGPNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H35N7O3/c1-18(13-33-2)31-19-3-5-20(6-4-19)32-23-11-21(27-16-29-23)22-12-24(30-17-28-22)35-15-25(14-26)7-9-34-10-8-25/h11-12,16-20,31H,3-10,13,15H2,1-2H3,(H,27,29,32).
What are the key properties of 4-[[6-[6-[[4-(1-methoxypropan-2-ylamino)cyclohexyl]amino]pyrimidin-4-yl]pyrimidin-4-yl]oxymethyl]oxane-4-carbonitrile?
4-[[6-[6-[[4-(1-methoxypropan-2-ylamino)cyclohexyl]amino]pyrimidin-4-yl]pyrimidin-4-yl]oxymethyl]oxane-4-carbonitrile has a molecular weight of 481.60 g/mol, XLogP of 2.98, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[6-[6-[[4-(1-methoxypropan-2-ylamino)cyclohexyl]amino]pyrimidin-4-yl]pyrimidin-4-yl]oxymethyl]oxane-4-carbonitrile is sourced from PubChem (CID 123865583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).