N-[4-[[2-(1,1-difluoroethyl)pyrimidin-4-yl]amino]-5-[5-(4-methylpiperazin-1-yl)-1,3,4-thiadiazol-2-yl]-2-pyridinyl]acetamide

C20H23F2N9OS — CID 175990740

IUPACN-[4-[[2-(1,1-difluoroethyl)pyrimidin-4-yl]amino]-5-[5-(4-methylpiperazin-1-yl)-1,3,4-thiadiazol-2-yl]-2-pyridinyl]acetamide
SMILESCC(=O)Nc1cc(Nc2ccnc(C(C)(F)F)n2)c(-c2nnc(N3CCN(C)CC3)s2)cn1
InChIInChI=1S/C20H23F2N9OS/c1-12(32)25-16-10-14(26-15-4-5-23-18(27-15)20(2,21)22)13(11-24-16)17-28-29-19(33-17)31-8-6-30(3)7-9-31/h4-5,10-11H,6-9H2,1-3H3,(H2,23,24,25,26,27,32)
InChIKeyPLQLMHTYBKEXOV-UHFFFAOYSA-N
MW475.53 g/mol
LogP2.96
Rot. Bonds6

About N-[4-[[2-(1,1-difluoroethyl)pyrimidin-4-yl]amino]-5-[5-(4-methylpiperazin-1-yl)-1,3,4-thiadiazol-2-yl]-2-pyridinyl]acetamide

N-[4-[[2-(1,1-difluoroethyl)pyrimidin-4-yl]amino]-5-[5-(4-methylpiperazin-1-yl)-1,3,4-thiadiazol-2-yl]-2-pyridinyl]acetamide (PubChem CID 175990740) has the molecular formula C20H23F2N9OS and a molecular weight of 475.53 g/mol. Its IUPAC name is N-[4-[[2-(1,1-difluoroethyl)pyrimidin-4-yl]amino]-5-[5-(4-methylpiperazin-1-yl)-1,3,4-thiadiazol-2-yl]-2-pyridinyl]acetamide.

Molecular Properties

Compound NameN-[4-[[2-(1,1-difluoroethyl)pyrimidin-4-yl]amino]-5-[5-(4-methylpiperazin-1-yl)-1,3,4-thiadiazol-2-yl]-2-pyridinyl]acetamide
PubChem CID175990740
Molecular FormulaC20H23F2N9OS
Molecular Weight475.53 g/mol
Exact Mass475.17
IUPAC NameN-[4-[[2-(1,1-difluoroethyl)pyrimidin-4-yl]amino]-5-[5-(4-methylpiperazin-1-yl)-1,3,4-thiadiazol-2-yl]-2-pyridinyl]acetamide
SMILESCC(=O)Nc1cc(Nc2ccnc(C(C)(F)F)n2)c(-c2nnc(N3CCN(C)CC3)s2)cn1
InChIInChI=1S/C20H23F2N9OS/c1-12(32)25-16-10-14(26-15-4-5-23-18(27-15)20(2,21)22)13(11-24-16)17-28-29-19(33-17)31-8-6-30(3)7-9-31/h4-5,10-11H,6-9H2,1-3H3,(H2,23,24,25,26,27,32)
InChIKeyPLQLMHTYBKEXOV-UHFFFAOYSA-N
XLogP2.96
TPSA112.06 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.53
LogP ≤ 52.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze N-[4-[[2-(1,1-difluoroethyl)pyrimidin-4-yl]amino]-5-[5-(4-methylpiperazin-1-yl)-1,3,4-thiadiazol-2-yl]-2-pyridinyl]acetamide with MolForge

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Related Compounds

N-[4-[[2-(1,1-difluoroethyl)pyrimidin-4-yl]amino]-5-(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[4,5-c]pyridin-2-yl)-2-pyridinyl]acetamide
CID 170730347
N-[4-[[2-(1,1-difluoroethyl)pyrimidin-4-yl]amino]-5-(4-methyl-2-pyridinyl)-2-pyridinyl]acetamide
CID 175991044
N-[4-[[2-(1,1-difluoroethyl)pyrimidin-4-yl]amino]-5-(5-fluoro-2-pyridinyl)-2-pyridinyl]acetamide
CID 175990690
N-[4-[[2-(1,1-difluoroethyl)pyrimidin-4-yl]amino]-5-[6-(2-oxa-6-azaspiro[3.3]heptan-6-yl)pyridazin-3-yl]-2-pyridinyl]acetamide
CID 170730382
N-[4-[[2-(1,1-difluoroethyl)pyrimidin-4-yl]amino]-5-[6-(3-methoxy-3-methylazetidin-1-yl)pyridazin-3-yl]-2-pyridinyl]acetamide
CID 170731127
N-[4-[[2-(1,1-difluoroethyl)pyrimidin-4-yl]amino]-5-[5-(difluoromethoxy)-2-pyridinyl]-2-pyridinyl]acetamide
CID 175990883
N-[4-[[2-(1,1-difluoroethyl)pyrimidin-4-yl]amino]-5-(2-ethyltriazol-4-yl)-2-pyridinyl]acetamide
CID 170730438
N-[4-[[2-(1,1-difluoroethyl)pyrimidin-4-yl]amino]-5-(5-oxo-6,7-dihydrocyclopenta[b]pyridin-2-yl)-2-pyridinyl]acetamide
CID 170730270
N-[4-[[2-(1,1-difluoroethyl)pyrimidin-4-yl]amino]-5-[2-(2-morpholin-4-ylethyl)triazol-4-yl]-2-pyridinyl]acetamide
CID 175990844
N-[4-[[2-(1,1-difluoroethyl)pyrimidin-4-yl]amino]-5-[6-(3-methoxypyrrolidin-1-yl)pyridazin-3-yl]-2-pyridinyl]acetamide
CID 170730554
N-[5-[5-(cyanomethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]-4-[[2-(1,1-difluoroethyl)pyrimidin-4-yl]amino]-2-pyridinyl]acetamide
CID 170731024
N-[4-[[2-(1,1-difluoroethyl)pyrimidin-4-yl]amino]-5-[6-(oxetan-3-yloxy)pyrazin-2-yl]-2-pyridinyl]acetamide
CID 175990787

Frequently Asked Questions

What is the IUPAC name of N-[4-[[2-(1,1-difluoroethyl)pyrimidin-4-yl]amino]-5-[5-(4-methylpiperazin-1-yl)-1,3,4-thiadiazol-2-yl]-2-pyridinyl]acetamide?
The IUPAC name of N-[4-[[2-(1,1-difluoroethyl)pyrimidin-4-yl]amino]-5-[5-(4-methylpiperazin-1-yl)-1,3,4-thiadiazol-2-yl]-2-pyridinyl]acetamide (CID 175990740) is N-[4-[[2-(1,1-difluoroethyl)pyrimidin-4-yl]amino]-5-[5-(4-methylpiperazin-1-yl)-1,3,4-thiadiazol-2-yl]-2-pyridinyl]acetamide.
What is the SMILES notation for N-[4-[[2-(1,1-difluoroethyl)pyrimidin-4-yl]amino]-5-[5-(4-methylpiperazin-1-yl)-1,3,4-thiadiazol-2-yl]-2-pyridinyl]acetamide?
The canonical SMILES for N-[4-[[2-(1,1-difluoroethyl)pyrimidin-4-yl]amino]-5-[5-(4-methylpiperazin-1-yl)-1,3,4-thiadiazol-2-yl]-2-pyridinyl]acetamide is CC(=O)Nc1cc(Nc2ccnc(C(C)(F)F)n2)c(-c2nnc(N3CCN(C)CC3)s2)cn1.
What is the InChIKey of N-[4-[[2-(1,1-difluoroethyl)pyrimidin-4-yl]amino]-5-[5-(4-methylpiperazin-1-yl)-1,3,4-thiadiazol-2-yl]-2-pyridinyl]acetamide?
The InChIKey is PLQLMHTYBKEXOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23F2N9OS/c1-12(32)25-16-10-14(26-15-4-5-23-18(27-15)20(2,21)22)13(11-24-16)17-28-29-19(33-17)31-8-6-30(3)7-9-31/h4-5,10-11H,6-9H2,1-3H3,(H2,23,24,25,26,27,32).
What are the key properties of N-[4-[[2-(1,1-difluoroethyl)pyrimidin-4-yl]amino]-5-[5-(4-methylpiperazin-1-yl)-1,3,4-thiadiazol-2-yl]-2-pyridinyl]acetamide?
N-[4-[[2-(1,1-difluoroethyl)pyrimidin-4-yl]amino]-5-[5-(4-methylpiperazin-1-yl)-1,3,4-thiadiazol-2-yl]-2-pyridinyl]acetamide has a molecular weight of 475.53 g/mol, XLogP of 2.96, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[2-(1,1-difluoroethyl)pyrimidin-4-yl]amino]-5-[5-(4-methylpiperazin-1-yl)-1,3,4-thiadiazol-2-yl]-2-pyridinyl]acetamide is sourced from PubChem (CID 175990740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).