4-[[6-[5-chloro-2-[[4-(1-methoxypropan-2-ylamino)cyclohexyl]amino]-4-pyridinyl]pyrazin-2-yl]oxymethyl]oxane-4-carbonitrile

C26H35ClN6O3 — CID 77460757

IUPAC4-[[6-[5-chloro-2-[[4-(1-methoxypropan-2-ylamino)cyclohexyl]amino]-4-pyridinyl]pyrazin-2-yl]oxymethyl]oxane-4-carbonitrile
SMILESCOCC(C)NC1CCC(Nc2cc(-c3cncc(OCC4(C#N)CCOCC4)n3)c(Cl)cn2)CC1
InChIInChI=1S/C26H35ClN6O3/c1-18(15-34-2)31-19-3-5-20(6-4-19)32-24-11-21(22(27)12-30-24)23-13-29-14-25(33-23)36-17-26(16-28)7-9-35-10-8-26/h11-14,18-20,31H,3-10,15,17H2,1-2H3,(H,30,32)
InChIKeyUNXVDXCOSNSFJO-UHFFFAOYSA-N
MW515.06 g/mol
LogP4.24
Rot. Bonds10

About 4-[[6-[5-chloro-2-[[4-(1-methoxypropan-2-ylamino)cyclohexyl]amino]-4-pyridinyl]pyrazin-2-yl]oxymethyl]oxane-4-carbonitrile

4-[[6-[5-chloro-2-[[4-(1-methoxypropan-2-ylamino)cyclohexyl]amino]-4-pyridinyl]pyrazin-2-yl]oxymethyl]oxane-4-carbonitrile (PubChem CID 77460757) has the molecular formula C26H35ClN6O3 and a molecular weight of 515.06 g/mol. Its IUPAC name is 4-[[6-[5-chloro-2-[[4-(1-methoxypropan-2-ylamino)cyclohexyl]amino]-4-pyridinyl]pyrazin-2-yl]oxymethyl]oxane-4-carbonitrile.

Molecular Properties

Compound Name4-[[6-[5-chloro-2-[[4-(1-methoxypropan-2-ylamino)cyclohexyl]amino]-4-pyridinyl]pyrazin-2-yl]oxymethyl]oxane-4-carbonitrile
PubChem CID77460757
Molecular FormulaC26H35ClN6O3
Molecular Weight515.06 g/mol
Exact Mass514.25
IUPAC Name4-[[6-[5-chloro-2-[[4-(1-methoxypropan-2-ylamino)cyclohexyl]amino]-4-pyridinyl]pyrazin-2-yl]oxymethyl]oxane-4-carbonitrile
SMILESCOCC(C)NC1CCC(Nc2cc(-c3cncc(OCC4(C#N)CCOCC4)n3)c(Cl)cn2)CC1
InChIInChI=1S/C26H35ClN6O3/c1-18(15-34-2)31-19-3-5-20(6-4-19)32-24-11-21(22(27)12-30-24)23-13-29-14-25(33-23)36-17-26(16-28)7-9-35-10-8-26/h11-14,18-20,31H,3-10,15,17H2,1-2H3,(H,30,32)
InChIKeyUNXVDXCOSNSFJO-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

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Frequently Asked Questions

What is the IUPAC name of 4-[[6-[5-chloro-2-[[4-(1-methoxypropan-2-ylamino)cyclohexyl]amino]-4-pyridinyl]pyrazin-2-yl]oxymethyl]oxane-4-carbonitrile?
The IUPAC name of 4-[[6-[5-chloro-2-[[4-(1-methoxypropan-2-ylamino)cyclohexyl]amino]-4-pyridinyl]pyrazin-2-yl]oxymethyl]oxane-4-carbonitrile (CID 77460757) is 4-[[6-[5-chloro-2-[[4-(1-methoxypropan-2-ylamino)cyclohexyl]amino]-4-pyridinyl]pyrazin-2-yl]oxymethyl]oxane-4-carbonitrile.
What is the SMILES notation for 4-[[6-[5-chloro-2-[[4-(1-methoxypropan-2-ylamino)cyclohexyl]amino]-4-pyridinyl]pyrazin-2-yl]oxymethyl]oxane-4-carbonitrile?
The canonical SMILES for 4-[[6-[5-chloro-2-[[4-(1-methoxypropan-2-ylamino)cyclohexyl]amino]-4-pyridinyl]pyrazin-2-yl]oxymethyl]oxane-4-carbonitrile is COCC(C)NC1CCC(Nc2cc(-c3cncc(OCC4(C#N)CCOCC4)n3)c(Cl)cn2)CC1.
What is the InChIKey of 4-[[6-[5-chloro-2-[[4-(1-methoxypropan-2-ylamino)cyclohexyl]amino]-4-pyridinyl]pyrazin-2-yl]oxymethyl]oxane-4-carbonitrile?
The InChIKey is UNXVDXCOSNSFJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35ClN6O3/c1-18(15-34-2)31-19-3-5-20(6-4-19)32-24-11-21(22(27)12-30-24)23-13-29-14-25(33-23)36-17-26(16-28)7-9-35-10-8-26/h11-14,18-20,31H,3-10,15,17H2,1-2H3,(H,30,32).
What are the key properties of 4-[[6-[5-chloro-2-[[4-(1-methoxypropan-2-ylamino)cyclohexyl]amino]-4-pyridinyl]pyrazin-2-yl]oxymethyl]oxane-4-carbonitrile?
4-[[6-[5-chloro-2-[[4-(1-methoxypropan-2-ylamino)cyclohexyl]amino]-4-pyridinyl]pyrazin-2-yl]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-[[6-[5-chloro-2-[[4-(1-methoxypropan-2-ylamino)cyclohexyl]amino]-4-pyridinyl]pyrazin-2-yl]oxymethyl]oxane-4-carbonitrile is sourced from PubChem (CID 77460757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).