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

C29H40ClFN6O — CID 66937135

IUPAC4-[[[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(NCC4(C#N)CCOCC4)n3)c(Cl)cn2)CC1
InChIInChI=1S/C29H40ClFN6O/c1-3-13-37(14-4-2)22-7-5-21(6-8-22)35-27-17-23(24(30)18-33-27)26-10-9-25(31)28(36-26)34-20-29(19-32)11-15-38-16-12-29/h9-10,17-18,21-22H,3-8,11-16,20H2,1-2H3,(H,33,35)(H,34,36)
InChIKeyNMVUPOKILATOID-UHFFFAOYSA-N
MW543.13 g/mol
LogP6.51
Rot. Bonds11

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

4-[[[6-[5-chloro-2-[[4-(dipropylamino)cyclohexyl]amino]-4-pyridinyl]-3-fluoro-2-pyridinyl]amino]methyl]oxane-4-carbonitrile (PubChem CID 66937135) has the molecular formula C29H40ClFN6O and a molecular weight of 543.13 g/mol. Its IUPAC name is 4-[[[6-[5-chloro-2-[[4-(dipropylamino)cyclohexyl]amino]-4-pyridinyl]-3-fluoro-2-pyridinyl]amino]methyl]oxane-4-carbonitrile.

Molecular Properties

Compound Name4-[[[6-[5-chloro-2-[[4-(dipropylamino)cyclohexyl]amino]-4-pyridinyl]-3-fluoro-2-pyridinyl]amino]methyl]oxane-4-carbonitrile
PubChem CID66937135
Molecular FormulaC29H40ClFN6O
Molecular Weight543.13 g/mol
Exact Mass542.29
IUPAC Name4-[[[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(NCC4(C#N)CCOCC4)n3)c(Cl)cn2)CC1
InChIInChI=1S/C29H40ClFN6O/c1-3-13-37(14-4-2)22-7-5-21(6-8-22)35-27-17-23(24(30)18-33-27)26-10-9-25(31)28(36-26)34-20-29(19-32)11-15-38-16-12-29/h9-10,17-18,21-22H,3-8,11-16,20H2,1-2H3,(H,33,35)(H,34,36)
InChIKeyNMVUPOKILATOID-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 4-[[[6-[5-chloro-2-[[4-(dipropylamino)cyclohexyl]amino]-4-pyridinyl]-3-fluoro-2-pyridinyl]amino]methyl]oxane-4-carbonitrile?
The IUPAC name of 4-[[[6-[5-chloro-2-[[4-(dipropylamino)cyclohexyl]amino]-4-pyridinyl]-3-fluoro-2-pyridinyl]amino]methyl]oxane-4-carbonitrile (CID 66937135) is 4-[[[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 4-[[[6-[5-chloro-2-[[4-(dipropylamino)cyclohexyl]amino]-4-pyridinyl]-3-fluoro-2-pyridinyl]amino]methyl]oxane-4-carbonitrile?
The canonical SMILES for 4-[[[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(NCC4(C#N)CCOCC4)n3)c(Cl)cn2)CC1.
What is the InChIKey of 4-[[[6-[5-chloro-2-[[4-(dipropylamino)cyclohexyl]amino]-4-pyridinyl]-3-fluoro-2-pyridinyl]amino]methyl]oxane-4-carbonitrile?
The InChIKey is NMVUPOKILATOID-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H40ClFN6O/c1-3-13-37(14-4-2)22-7-5-21(6-8-22)35-27-17-23(24(30)18-33-27)26-10-9-25(31)28(36-26)34-20-29(19-32)11-15-38-16-12-29/h9-10,17-18,21-22H,3-8,11-16,20H2,1-2H3,(H,33,35)(H,34,36).
What are the key properties of 4-[[[6-[5-chloro-2-[[4-(dipropylamino)cyclohexyl]amino]-4-pyridinyl]-3-fluoro-2-pyridinyl]amino]methyl]oxane-4-carbonitrile?
4-[[[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 4-[[[6-[5-chloro-2-[[4-(dipropylamino)cyclohexyl]amino]-4-pyridinyl]-3-fluoro-2-pyridinyl]amino]methyl]oxane-4-carbonitrile is sourced from PubChem (CID 66937135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).