N-[2,6-difluoro-3-(propylsulfonylmethyl)phenyl]-6-(9-methyl-3,9-diazaspiro[5.5]undecan-3-yl)pyrimido[5,4-d]pyrimidin-4-amine

C26H33F2N7O2S — CID 159040152

IUPACN-[2,6-difluoro-3-(propylsulfonylmethyl)phenyl]-6-(9-methyl-3,9-diazaspiro[5.5]undecan-3-yl)pyrimido[5,4-d]pyrimidin-4-amine
SMILESCCCS(=O)(=O)Cc1ccc(F)c(Nc2ncnc3cnc(N4CCC5(CCN(C)CC5)CC4)nc23)c1F
InChIInChI=1S/C26H33F2N7O2S/c1-3-14-38(36,37)16-18-4-5-19(27)22(21(18)28)32-24-23-20(30-17-31-24)15-29-25(33-23)35-12-8-26(9-13-35)6-10-34(2)11-7-26/h4-5,15,17H,3,6-14,16H2,1-2H3,(H,30,31,32)
InChIKeyJVYITMUZNYNYMW-UHFFFAOYSA-N
MW545.66 g/mol
LogP4.08
Rot. Bonds7

About N-[2,6-difluoro-3-(propylsulfonylmethyl)phenyl]-6-(9-methyl-3,9-diazaspiro[5.5]undecan-3-yl)pyrimido[5,4-d]pyrimidin-4-amine

N-[2,6-difluoro-3-(propylsulfonylmethyl)phenyl]-6-(9-methyl-3,9-diazaspiro[5.5]undecan-3-yl)pyrimido[5,4-d]pyrimidin-4-amine (PubChem CID 159040152) has the molecular formula C26H33F2N7O2S and a molecular weight of 545.66 g/mol. Its IUPAC name is N-[2,6-difluoro-3-(propylsulfonylmethyl)phenyl]-6-(9-methyl-3,9-diazaspiro[5.5]undecan-3-yl)pyrimido[5,4-d]pyrimidin-4-amine.

Molecular Properties

Compound NameN-[2,6-difluoro-3-(propylsulfonylmethyl)phenyl]-6-(9-methyl-3,9-diazaspiro[5.5]undecan-3-yl)pyrimido[5,4-d]pyrimidin-4-amine
PubChem CID159040152
Molecular FormulaC26H33F2N7O2S
Molecular Weight545.66 g/mol
Exact Mass545.24
IUPAC NameN-[2,6-difluoro-3-(propylsulfonylmethyl)phenyl]-6-(9-methyl-3,9-diazaspiro[5.5]undecan-3-yl)pyrimido[5,4-d]pyrimidin-4-amine
SMILESCCCS(=O)(=O)Cc1ccc(F)c(Nc2ncnc3cnc(N4CCC5(CCN(C)CC5)CC4)nc23)c1F
InChIInChI=1S/C26H33F2N7O2S/c1-3-14-38(36,37)16-18-4-5-19(27)22(21(18)28)32-24-23-20(30-17-31-24)15-29-25(33-23)35-12-8-26(9-13-35)6-10-34(2)11-7-26/h4-5,15,17H,3,6-14,16H2,1-2H3,(H,30,31,32)
InChIKeyJVYITMUZNYNYMW-UHFFFAOYSA-N
XLogP4.08
TPSA104.21 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500545.66
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze N-[2,6-difluoro-3-(propylsulfonylmethyl)phenyl]-6-(9-methyl-3,9-diazaspiro[5.5]undecan-3-yl)pyrimido[5,4-d]pyrimidin-4-amine with MolForge

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Related Compounds

4-[[2,6-Difluoro-4-[3-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]quinoxalin-5-yl]phenyl]methyl]-1,4-thiazinane 1,1-dioxide
CID 46865530
4-[[[6-(6-Fluoro-3-pyridyl)-4-(2,2,2-trifluoroethylamino)pyrido[3,2-d]pyrimidin-2-yl]amino]methyl]benzenesulfonamide
CID 49773659
4-(2,3-dimethylquinoxalin-6-yl)-5-fluoro-N-[5-[(4-propan-2-ylpiperazin-1-yl)methyl]-2-pyridinyl]pyrimidin-2-amine
CID 166630561
4-(2,3-dimethylquinoxalin-6-yl)-N-[5-[(4-ethylpiperazin-1-yl)methyl]-2-pyridinyl]-5-fluoropyrimidin-2-amine
CID 166632956
N,N-diethyl-7-[5-fluoro-2-[[5-[(4-propan-2-ylpiperazin-1-yl)methyl]-2-pyridinyl]amino]pyrimidin-4-yl]quinoxalin-2-amine
CID 166633400
5-fluoro-N-[5-[(4-methylsulfonylpiperazin-1-yl)methyl]-2-pyridinyl]-4-quinoxalin-6-ylpyrimidin-2-amine
CID 166633799
5-fluoro-N-[5-[(4-propan-2-ylpiperazin-1-yl)methyl]-2-pyridinyl]-4-quinoxalin-6-ylpyrimidin-2-amine
CID 166634214
8-[3-[(3R)-5-amino-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-3-yl]-4-fluoroanilino]-1,7-naphthyridine-3-carbonitrile
CID 73670320
8-[3-[(3R,6R)-5-amino-6-fluoro-3,6-dimethyl-1,1-dioxo-2H-1,4-thiazin-3-yl]-4-fluoroanilino]-5-fluoro-1,7-naphthyridine-3-carbonitrile
CID 117870365
US9732088, Example 1
CID 118568246
US9732088, Example 18
CID 118568260
US9732088, Example 15
CID 118568265

Frequently Asked Questions

What is the IUPAC name of N-[2,6-difluoro-3-(propylsulfonylmethyl)phenyl]-6-(9-methyl-3,9-diazaspiro[5.5]undecan-3-yl)pyrimido[5,4-d]pyrimidin-4-amine?
The IUPAC name of N-[2,6-difluoro-3-(propylsulfonylmethyl)phenyl]-6-(9-methyl-3,9-diazaspiro[5.5]undecan-3-yl)pyrimido[5,4-d]pyrimidin-4-amine (CID 159040152) is N-[2,6-difluoro-3-(propylsulfonylmethyl)phenyl]-6-(9-methyl-3,9-diazaspiro[5.5]undecan-3-yl)pyrimido[5,4-d]pyrimidin-4-amine.
What is the SMILES notation for N-[2,6-difluoro-3-(propylsulfonylmethyl)phenyl]-6-(9-methyl-3,9-diazaspiro[5.5]undecan-3-yl)pyrimido[5,4-d]pyrimidin-4-amine?
The canonical SMILES for N-[2,6-difluoro-3-(propylsulfonylmethyl)phenyl]-6-(9-methyl-3,9-diazaspiro[5.5]undecan-3-yl)pyrimido[5,4-d]pyrimidin-4-amine is CCCS(=O)(=O)Cc1ccc(F)c(Nc2ncnc3cnc(N4CCC5(CCN(C)CC5)CC4)nc23)c1F.
What is the InChIKey of N-[2,6-difluoro-3-(propylsulfonylmethyl)phenyl]-6-(9-methyl-3,9-diazaspiro[5.5]undecan-3-yl)pyrimido[5,4-d]pyrimidin-4-amine?
The InChIKey is JVYITMUZNYNYMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33F2N7O2S/c1-3-14-38(36,37)16-18-4-5-19(27)22(21(18)28)32-24-23-20(30-17-31-24)15-29-25(33-23)35-12-8-26(9-13-35)6-10-34(2)11-7-26/h4-5,15,17H,3,6-14,16H2,1-2H3,(H,30,31,32).
What are the key properties of N-[2,6-difluoro-3-(propylsulfonylmethyl)phenyl]-6-(9-methyl-3,9-diazaspiro[5.5]undecan-3-yl)pyrimido[5,4-d]pyrimidin-4-amine?
N-[2,6-difluoro-3-(propylsulfonylmethyl)phenyl]-6-(9-methyl-3,9-diazaspiro[5.5]undecan-3-yl)pyrimido[5,4-d]pyrimidin-4-amine has a molecular weight of 545.66 g/mol, XLogP of 4.08, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2,6-difluoro-3-(propylsulfonylmethyl)phenyl]-6-(9-methyl-3,9-diazaspiro[5.5]undecan-3-yl)pyrimido[5,4-d]pyrimidin-4-amine is sourced from PubChem (CID 159040152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).