N-[4-[[2-(1,1-difluoroethyl)-6-ethylpyrimidin-4-yl]amino]-5-[2-(4-methylpiperazin-1-yl)ethoxy]-2-pyridinyl]acetamide

C22H31F2N7O2 — CID 175990656

IUPACN-[4-[[2-(1,1-difluoroethyl)-6-ethylpyrimidin-4-yl]amino]-5-[2-(4-methylpiperazin-1-yl)ethoxy]-2-pyridinyl]acetamide
SMILESCCc1cc(Nc2cc(NC(C)=O)ncc2OCCN2CCN(C)CC2)nc(C(C)(F)F)n1
InChIInChI=1S/C22H31F2N7O2/c1-5-16-12-20(29-21(27-16)22(3,23)24)28-17-13-19(26-15(2)32)25-14-18(17)33-11-10-31-8-6-30(4)7-9-31/h12-14H,5-11H2,1-4H3,(H2,25,26,27,28,29,32)
InChIKeyLJCWJLRFGQLCJY-UHFFFAOYSA-N
MW463.53 g/mol
LogP2.87
Rot. Bonds9

About N-[4-[[2-(1,1-difluoroethyl)-6-ethylpyrimidin-4-yl]amino]-5-[2-(4-methylpiperazin-1-yl)ethoxy]-2-pyridinyl]acetamide

N-[4-[[2-(1,1-difluoroethyl)-6-ethylpyrimidin-4-yl]amino]-5-[2-(4-methylpiperazin-1-yl)ethoxy]-2-pyridinyl]acetamide (PubChem CID 175990656) has the molecular formula C22H31F2N7O2 and a molecular weight of 463.53 g/mol. Its IUPAC name is N-[4-[[2-(1,1-difluoroethyl)-6-ethylpyrimidin-4-yl]amino]-5-[2-(4-methylpiperazin-1-yl)ethoxy]-2-pyridinyl]acetamide.

Molecular Properties

Compound NameN-[4-[[2-(1,1-difluoroethyl)-6-ethylpyrimidin-4-yl]amino]-5-[2-(4-methylpiperazin-1-yl)ethoxy]-2-pyridinyl]acetamide
PubChem CID175990656
Molecular FormulaC22H31F2N7O2
Molecular Weight463.53 g/mol
Exact Mass463.25
IUPAC NameN-[4-[[2-(1,1-difluoroethyl)-6-ethylpyrimidin-4-yl]amino]-5-[2-(4-methylpiperazin-1-yl)ethoxy]-2-pyridinyl]acetamide
SMILESCCc1cc(Nc2cc(NC(C)=O)ncc2OCCN2CCN(C)CC2)nc(C(C)(F)F)n1
InChIInChI=1S/C22H31F2N7O2/c1-5-16-12-20(29-21(27-16)22(3,23)24)28-17-13-19(26-15(2)32)25-14-18(17)33-11-10-31-8-6-30(4)7-9-31/h12-14H,5-11H2,1-4H3,(H2,25,26,27,28,29,32)
InChIKeyLJCWJLRFGQLCJY-UHFFFAOYSA-N
XLogP2.87
TPSA95.51 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.53
LogP ≤ 52.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

N-[4-[[2-(1,1-difluoroethyl)-6-methoxypyrimidin-4-yl]amino]-5-ethoxy-2-pyridinyl]acetamide
CID 175990672
N-[4-[[2-(1,1-difluoroethyl)-6-methylpyrimidin-4-yl]amino]-5-(2,2,2-trifluoroethoxy)-2-pyridinyl]acetamide
CID 170730971
N-[4-[[2-(1,1-difluoroethyl)-6-methylpyrimidin-4-yl]amino]-5-[(2R)-2-methoxybutoxy]-2-pyridinyl]acetamide
CID 175990661
N-[4-[[2-(1,1-difluoroethyl)-6-ethylpyrimidin-4-yl]amino]-5-[2-(methoxymethyl)pyrimidin-4-yl]-2-pyridinyl]acetamide
CID 170730709
N-[4-[[2-(1,1-difluoroethyl)-6-ethylpyrimidin-4-yl]amino]-5-(5-morpholin-4-ylpyrazin-2-yl)-2-pyridinyl]acetamide
CID 175990946
N-[4-[[2-(1,1-difluoroethyl)-6-methylpyrimidin-4-yl]amino]-5-[(4,6-dimethylpyrimidin-5-yl)methoxy]-2-pyridinyl]acetamide
CID 170730658
N-[4-[[6-cyclopropyloxy-2-(1,1-difluoroethyl)pyrimidin-4-yl]amino]-5-[(2S)-2-methoxypropoxy]-2-pyridinyl]acetamide
CID 170730824
N-[4-[[2-(1,1-difluoroethyl)-6-ethylpyrimidin-4-yl]amino]-5-[6-(2-methoxyethoxy)pyridazin-3-yl]-2-pyridinyl]acetamide;2,2,2-trifluoroacetic acid
CID 175990858
N-[4-[[2-(1,1-difluoroethyl)-6-methylpyrimidin-4-yl]amino]-5-ethoxy-2-pyridinyl]propanamide
CID 170730829
N-[4-[[2-(1,1-difluoroethyl)-6-propan-2-ylpyrimidin-4-yl]amino]-5-methoxy-2-pyridinyl]acetamide
CID 170731337
N-[4-[[2-(1,1-difluoroethyl)-6-methylpyrimidin-4-yl]amino]-5-[(3-methyl-1,2-thiazol-4-yl)methoxy]-2-pyridinyl]acetamide
CID 175990823
N-[4-[[2-(1,1-difluoroethyl)-6-methylpyrimidin-4-yl]amino]-5-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-2-pyridinyl]acetamide
CID 175990718

Frequently Asked Questions

What is the IUPAC name of N-[4-[[2-(1,1-difluoroethyl)-6-ethylpyrimidin-4-yl]amino]-5-[2-(4-methylpiperazin-1-yl)ethoxy]-2-pyridinyl]acetamide?
The IUPAC name of N-[4-[[2-(1,1-difluoroethyl)-6-ethylpyrimidin-4-yl]amino]-5-[2-(4-methylpiperazin-1-yl)ethoxy]-2-pyridinyl]acetamide (CID 175990656) is N-[4-[[2-(1,1-difluoroethyl)-6-ethylpyrimidin-4-yl]amino]-5-[2-(4-methylpiperazin-1-yl)ethoxy]-2-pyridinyl]acetamide.
What is the SMILES notation for N-[4-[[2-(1,1-difluoroethyl)-6-ethylpyrimidin-4-yl]amino]-5-[2-(4-methylpiperazin-1-yl)ethoxy]-2-pyridinyl]acetamide?
The canonical SMILES for N-[4-[[2-(1,1-difluoroethyl)-6-ethylpyrimidin-4-yl]amino]-5-[2-(4-methylpiperazin-1-yl)ethoxy]-2-pyridinyl]acetamide is CCc1cc(Nc2cc(NC(C)=O)ncc2OCCN2CCN(C)CC2)nc(C(C)(F)F)n1.
What is the InChIKey of N-[4-[[2-(1,1-difluoroethyl)-6-ethylpyrimidin-4-yl]amino]-5-[2-(4-methylpiperazin-1-yl)ethoxy]-2-pyridinyl]acetamide?
The InChIKey is LJCWJLRFGQLCJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31F2N7O2/c1-5-16-12-20(29-21(27-16)22(3,23)24)28-17-13-19(26-15(2)32)25-14-18(17)33-11-10-31-8-6-30(4)7-9-31/h12-14H,5-11H2,1-4H3,(H2,25,26,27,28,29,32).
What are the key properties of N-[4-[[2-(1,1-difluoroethyl)-6-ethylpyrimidin-4-yl]amino]-5-[2-(4-methylpiperazin-1-yl)ethoxy]-2-pyridinyl]acetamide?
N-[4-[[2-(1,1-difluoroethyl)-6-ethylpyrimidin-4-yl]amino]-5-[2-(4-methylpiperazin-1-yl)ethoxy]-2-pyridinyl]acetamide has a molecular weight of 463.53 g/mol, XLogP of 2.87, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[2-(1,1-difluoroethyl)-6-ethylpyrimidin-4-yl]amino]-5-[2-(4-methylpiperazin-1-yl)ethoxy]-2-pyridinyl]acetamide is sourced from PubChem (CID 175990656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).