6-[5-chloro-2-[2-[4-[(1,1-dioxothian-4-yl)amino]cyclohexyl]ethylamino]-4-pyridinyl]-3-fluoro-N-(3-oxabicyclo[4.1.0]heptan-6-ylmethyl)pyridin-2-amine

C30H41ClFN5O3S — CID 123167049

IUPAC6-[5-chloro-2-[2-[4-[(1,1-dioxothian-4-yl)amino]cyclohexyl]ethylamino]-4-pyridinyl]-3-fluoro-N-(3-oxabicyclo[4.1.0]heptan-6-ylmethyl)pyridin-2-amine
SMILESO=S1(=O)CCC(NC2CCC(CCNc3cc(-c4ccc(F)c(NCC56CCOCC5C6)n4)c(Cl)cn3)CC2)CC1
InChIInChI=1S/C30H41ClFN5O3S/c31-25-17-34-28(33-11-7-20-1-3-22(4-2-20)36-23-8-13-41(38,39)14-9-23)15-24(25)27-6-5-26(32)29(37-27)35-19-30-10-12-40-18-21(30)16-30/h5-6,15,17,20-23,36H,1-4,7-14,16,18-19H2,(H,33,34)(H,35,37)
InChIKeyAFEHQWIPKXNOFG-UHFFFAOYSA-N
MW606.21 g/mol
LogP5.30
Rot. Bonds10

About 6-[5-chloro-2-[2-[4-[(1,1-dioxothian-4-yl)amino]cyclohexyl]ethylamino]-4-pyridinyl]-3-fluoro-N-(3-oxabicyclo[4.1.0]heptan-6-ylmethyl)pyridin-2-amine

6-[5-chloro-2-[2-[4-[(1,1-dioxothian-4-yl)amino]cyclohexyl]ethylamino]-4-pyridinyl]-3-fluoro-N-(3-oxabicyclo[4.1.0]heptan-6-ylmethyl)pyridin-2-amine (PubChem CID 123167049) has the molecular formula C30H41ClFN5O3S and a molecular weight of 606.21 g/mol. Its IUPAC name is 6-[5-chloro-2-[2-[4-[(1,1-dioxothian-4-yl)amino]cyclohexyl]ethylamino]-4-pyridinyl]-3-fluoro-N-(3-oxabicyclo[4.1.0]heptan-6-ylmethyl)pyridin-2-amine.

Molecular Properties

Compound Name6-[5-chloro-2-[2-[4-[(1,1-dioxothian-4-yl)amino]cyclohexyl]ethylamino]-4-pyridinyl]-3-fluoro-N-(3-oxabicyclo[4.1.0]heptan-6-ylmethyl)pyridin-2-amine
PubChem CID123167049
Molecular FormulaC30H41ClFN5O3S
Molecular Weight606.21 g/mol
Exact Mass605.26
IUPAC Name6-[5-chloro-2-[2-[4-[(1,1-dioxothian-4-yl)amino]cyclohexyl]ethylamino]-4-pyridinyl]-3-fluoro-N-(3-oxabicyclo[4.1.0]heptan-6-ylmethyl)pyridin-2-amine
SMILESO=S1(=O)CCC(NC2CCC(CCNc3cc(-c4ccc(F)c(NCC56CCOCC5C6)n4)c(Cl)cn3)CC2)CC1
InChIInChI=1S/C30H41ClFN5O3S/c31-25-17-34-28(33-11-7-20-1-3-22(4-2-20)36-23-8-13-41(38,39)14-9-23)15-24(25)27-6-5-26(32)29(37-27)35-19-30-10-12-40-18-21(30)16-30/h5-6,15,17,20-23,36H,1-4,7-14,16,18-19H2,(H,33,34)(H,35,37)
InChIKeyAFEHQWIPKXNOFG-UHFFFAOYSA-N
XLogP5.30
TPSA105.24 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500606.21
LogP ≤ 55.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 6-[5-chloro-2-[2-[4-[(1,1-dioxothian-4-yl)amino]cyclohexyl]ethylamino]-4-pyridinyl]-3-fluoro-N-(3-oxabicyclo[4.1.0]heptan-6-ylmethyl)pyridin-2-amine with MolForge

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Launch Full Analysis

Related Compounds

methyl N-[4-[[5-chloro-4-[5-fluoro-6-[(4-methyloxan-4-yl)methylamino]-2-pyridinyl]-2-pyridinyl]methyl]cyclohexyl]carbamate
CID 58127183
4-[[[6-[2-[(4-aminocyclohexyl)methyl]-5-chloro-4-pyridinyl]-3-fluoro-2-pyridinyl]amino]methyl]oxane-4-carbonitrile;methane
CID 161080184
N-[4-[[5-chloro-4-[5-fluoro-6-[(4-methyloxan-4-yl)methylamino]-2-pyridinyl]-2-pyridinyl]amino]cyclohexyl]-2-methoxyacetamide
CID 70793960
6-[5-chloro-2-(cyclohexylamino)-4-pyridinyl]-3-fluoro-N-[(4-prop-1-ynyloxan-4-yl)methyl]pyridin-2-amine
CID 123886418
4-N-[5-chloro-4-[5-fluoro-6-[(4-methyloxan-4-yl)methylamino]-2-pyridinyl]-2-pyridinyl]-1-N-[2-(trifluoromethoxy)ethyl]cyclohexane-1,4-diamine
CID 70794052
4-[[[6-(5-chloro-2-fluoro-4-pyridinyl)-3-fluoro-2-pyridinyl]amino]methyl]oxane-4-carbonitrile
CID 58127161
4-[[[6-[5-chloro-2-[[4-(2-methoxyethylamino)cyclohexyl]methyl]-4-pyridinyl]-3-fluoro-2-pyridinyl]amino]methyl]oxane-4-carbonitrile
CID 58127437
6-[5-chloro-2-[4-[4-[(1,1-dioxothian-4-yl)methylamino]cyclohexyl]pentyl]-4-pyridinyl]-3-fluoro-N-(oxan-4-ylmethyl)pyridin-2-amine
CID 123494875
6-[5-chloro-2-[[4-(oxetan-2-ylmethylamino)cyclohexyl]methyl]-4-pyridinyl]-3-fluoro-N-(oxan-4-ylmethyl)pyridin-2-amine
CID 58127137
5-chloro-6-(5-chloro-2-fluoro-4-pyridinyl)-N-[2-(oxan-4-yl)ethyl]pyridin-2-amine
CID 67043295
4-N-[5-chloro-4-[6-[(4-fluorooxan-4-yl)methylamino]-2-pyridinyl]-2-pyridinyl]cyclohexane-1,4-diamine
CID 50906613
(3S,6R)-N-[5-chloro-4-[5-fluoro-6-(oxan-4-ylmethylamino)-2-pyridinyl]-2-pyridinyl]-6-ethylpiperidine-3-carboxamide
CID 123829402

Frequently Asked Questions

What is the IUPAC name of 6-[5-chloro-2-[2-[4-[(1,1-dioxothian-4-yl)amino]cyclohexyl]ethylamino]-4-pyridinyl]-3-fluoro-N-(3-oxabicyclo[4.1.0]heptan-6-ylmethyl)pyridin-2-amine?
The IUPAC name of 6-[5-chloro-2-[2-[4-[(1,1-dioxothian-4-yl)amino]cyclohexyl]ethylamino]-4-pyridinyl]-3-fluoro-N-(3-oxabicyclo[4.1.0]heptan-6-ylmethyl)pyridin-2-amine (CID 123167049) is 6-[5-chloro-2-[2-[4-[(1,1-dioxothian-4-yl)amino]cyclohexyl]ethylamino]-4-pyridinyl]-3-fluoro-N-(3-oxabicyclo[4.1.0]heptan-6-ylmethyl)pyridin-2-amine.
What is the SMILES notation for 6-[5-chloro-2-[2-[4-[(1,1-dioxothian-4-yl)amino]cyclohexyl]ethylamino]-4-pyridinyl]-3-fluoro-N-(3-oxabicyclo[4.1.0]heptan-6-ylmethyl)pyridin-2-amine?
The canonical SMILES for 6-[5-chloro-2-[2-[4-[(1,1-dioxothian-4-yl)amino]cyclohexyl]ethylamino]-4-pyridinyl]-3-fluoro-N-(3-oxabicyclo[4.1.0]heptan-6-ylmethyl)pyridin-2-amine is O=S1(=O)CCC(NC2CCC(CCNc3cc(-c4ccc(F)c(NCC56CCOCC5C6)n4)c(Cl)cn3)CC2)CC1.
What is the InChIKey of 6-[5-chloro-2-[2-[4-[(1,1-dioxothian-4-yl)amino]cyclohexyl]ethylamino]-4-pyridinyl]-3-fluoro-N-(3-oxabicyclo[4.1.0]heptan-6-ylmethyl)pyridin-2-amine?
The InChIKey is AFEHQWIPKXNOFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H41ClFN5O3S/c31-25-17-34-28(33-11-7-20-1-3-22(4-2-20)36-23-8-13-41(38,39)14-9-23)15-24(25)27-6-5-26(32)29(37-27)35-19-30-10-12-40-18-21(30)16-30/h5-6,15,17,20-23,36H,1-4,7-14,16,18-19H2,(H,33,34)(H,35,37).
What are the key properties of 6-[5-chloro-2-[2-[4-[(1,1-dioxothian-4-yl)amino]cyclohexyl]ethylamino]-4-pyridinyl]-3-fluoro-N-(3-oxabicyclo[4.1.0]heptan-6-ylmethyl)pyridin-2-amine?
6-[5-chloro-2-[2-[4-[(1,1-dioxothian-4-yl)amino]cyclohexyl]ethylamino]-4-pyridinyl]-3-fluoro-N-(3-oxabicyclo[4.1.0]heptan-6-ylmethyl)pyridin-2-amine has a molecular weight of 606.21 g/mol, XLogP of 5.30, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[5-chloro-2-[2-[4-[(1,1-dioxothian-4-yl)amino]cyclohexyl]ethylamino]-4-pyridinyl]-3-fluoro-N-(3-oxabicyclo[4.1.0]heptan-6-ylmethyl)pyridin-2-amine is sourced from PubChem (CID 123167049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).