2-[[[6-[5-chloro-2-[[4-(dipropylamino)cyclohexyl]amino]-4-pyridinyl]-3-fluoro-2-pyridinyl]amino]methyl]oxane-4-carbonitrile

C29H40ClFN6O — CID 66954932

IUPAC2-[[[6-[5-chloro-2-[[4-(dipropylamino)cyclohexyl]amino]-4-pyridinyl]-3-fluoro-2-pyridinyl]amino]methyl]oxane-4-carbonitrile
SMILESCCCN(CCC)C1CCC(Nc2cc(-c3ccc(F)c(NCC4CC(C#N)CCO4)n3)c(Cl)cn2)CC1
InChIInChI=1S/C29H40ClFN6O/c1-3-12-37(13-4-2)22-7-5-21(6-8-22)35-28-16-24(25(30)19-33-28)27-10-9-26(31)29(36-27)34-18-23-15-20(17-32)11-14-38-23/h9-10,16,19-23H,3-8,11-15,18H2,1-2H3,(H,33,35)(H,34,36)
InChIKeyYYIAHIHKYMCILZ-UHFFFAOYSA-N
MW543.13 g/mol
LogP6.51
Rot. Bonds11

About 2-[[[6-[5-chloro-2-[[4-(dipropylamino)cyclohexyl]amino]-4-pyridinyl]-3-fluoro-2-pyridinyl]amino]methyl]oxane-4-carbonitrile

2-[[[6-[5-chloro-2-[[4-(dipropylamino)cyclohexyl]amino]-4-pyridinyl]-3-fluoro-2-pyridinyl]amino]methyl]oxane-4-carbonitrile (PubChem CID 66954932) has the molecular formula C29H40ClFN6O and a molecular weight of 543.13 g/mol. Its IUPAC name is 2-[[[6-[5-chloro-2-[[4-(dipropylamino)cyclohexyl]amino]-4-pyridinyl]-3-fluoro-2-pyridinyl]amino]methyl]oxane-4-carbonitrile.

Molecular Properties

Compound Name2-[[[6-[5-chloro-2-[[4-(dipropylamino)cyclohexyl]amino]-4-pyridinyl]-3-fluoro-2-pyridinyl]amino]methyl]oxane-4-carbonitrile
PubChem CID66954932
Molecular FormulaC29H40ClFN6O
Molecular Weight543.13 g/mol
Exact Mass542.29
IUPAC Name2-[[[6-[5-chloro-2-[[4-(dipropylamino)cyclohexyl]amino]-4-pyridinyl]-3-fluoro-2-pyridinyl]amino]methyl]oxane-4-carbonitrile
SMILESCCCN(CCC)C1CCC(Nc2cc(-c3ccc(F)c(NCC4CC(C#N)CCO4)n3)c(Cl)cn2)CC1
InChIInChI=1S/C29H40ClFN6O/c1-3-12-37(13-4-2)22-7-5-21(6-8-22)35-28-16-24(25(30)19-33-28)27-10-9-26(31)29(36-27)34-18-23-15-20(17-32)11-14-38-23/h9-10,16,19-23H,3-8,11-15,18H2,1-2H3,(H,33,35)(H,34,36)
InChIKeyYYIAHIHKYMCILZ-UHFFFAOYSA-N
XLogP6.51
TPSA86.10 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.13
LogP ≤ 56.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[[[6-[5-chloro-2-[[4-(dipropylamino)cyclohexyl]amino]-4-pyridinyl]-3-fluoro-2-pyridinyl]amino]methyl]oxane-4-carbonitrile?
The IUPAC name of 2-[[[6-[5-chloro-2-[[4-(dipropylamino)cyclohexyl]amino]-4-pyridinyl]-3-fluoro-2-pyridinyl]amino]methyl]oxane-4-carbonitrile (CID 66954932) is 2-[[[6-[5-chloro-2-[[4-(dipropylamino)cyclohexyl]amino]-4-pyridinyl]-3-fluoro-2-pyridinyl]amino]methyl]oxane-4-carbonitrile.
What is the SMILES notation for 2-[[[6-[5-chloro-2-[[4-(dipropylamino)cyclohexyl]amino]-4-pyridinyl]-3-fluoro-2-pyridinyl]amino]methyl]oxane-4-carbonitrile?
The canonical SMILES for 2-[[[6-[5-chloro-2-[[4-(dipropylamino)cyclohexyl]amino]-4-pyridinyl]-3-fluoro-2-pyridinyl]amino]methyl]oxane-4-carbonitrile is CCCN(CCC)C1CCC(Nc2cc(-c3ccc(F)c(NCC4CC(C#N)CCO4)n3)c(Cl)cn2)CC1.
What is the InChIKey of 2-[[[6-[5-chloro-2-[[4-(dipropylamino)cyclohexyl]amino]-4-pyridinyl]-3-fluoro-2-pyridinyl]amino]methyl]oxane-4-carbonitrile?
The InChIKey is YYIAHIHKYMCILZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H40ClFN6O/c1-3-12-37(13-4-2)22-7-5-21(6-8-22)35-28-16-24(25(30)19-33-28)27-10-9-26(31)29(36-27)34-18-23-15-20(17-32)11-14-38-23/h9-10,16,19-23H,3-8,11-15,18H2,1-2H3,(H,33,35)(H,34,36).
What are the key properties of 2-[[[6-[5-chloro-2-[[4-(dipropylamino)cyclohexyl]amino]-4-pyridinyl]-3-fluoro-2-pyridinyl]amino]methyl]oxane-4-carbonitrile?
2-[[[6-[5-chloro-2-[[4-(dipropylamino)cyclohexyl]amino]-4-pyridinyl]-3-fluoro-2-pyridinyl]amino]methyl]oxane-4-carbonitrile has a molecular weight of 543.13 g/mol, XLogP of 6.51, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[[6-[5-chloro-2-[[4-(dipropylamino)cyclohexyl]amino]-4-pyridinyl]-3-fluoro-2-pyridinyl]amino]methyl]oxane-4-carbonitrile is sourced from PubChem (CID 66954932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).