2-fluoro-5-methyl-3-[4-[(2S)-2-methylpiperazin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-7-yl]-4-(trifluoromethyl)aniline

C26H34F4N6O2 — CID 163959321

IUPAC2-fluoro-5-methyl-3-[4-[(2S)-2-methylpiperazin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-7-yl]-4-(trifluoromethyl)aniline
SMILESCc1cc(N)c(F)c(C2Cc3nc(OC[C@@H]4CCCN4C)nc(N4CCNC[C@@H]4C)c3CO2)c1C(F)(F)F
InChIInChI=1S/C26H34F4N6O2/c1-14-9-18(31)23(27)21(22(14)26(28,29)30)20-10-19-17(13-37-20)24(36-8-6-32-11-15(36)2)34-25(33-19)38-12-16-5-4-7-35(16)3/h9,15-16,20,32H,4-8,10-13,31H2,1-3H3/t15-,16-,20?/m0/s1
InChIKeySGDLKJJVMISRGD-GLBCWIETSA-N
MW538.59 g/mol
LogP3.61
Rot. Bonds5

About 2-fluoro-5-methyl-3-[4-[(2S)-2-methylpiperazin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-7-yl]-4-(trifluoromethyl)aniline

2-fluoro-5-methyl-3-[4-[(2S)-2-methylpiperazin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-7-yl]-4-(trifluoromethyl)aniline (PubChem CID 163959321) has the molecular formula C26H34F4N6O2 and a molecular weight of 538.59 g/mol. Its IUPAC name is 2-fluoro-5-methyl-3-[4-[(2S)-2-methylpiperazin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-7-yl]-4-(trifluoromethyl)aniline.

Molecular Properties

Compound Name2-fluoro-5-methyl-3-[4-[(2S)-2-methylpiperazin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-7-yl]-4-(trifluoromethyl)aniline
PubChem CID163959321
Molecular FormulaC26H34F4N6O2
Molecular Weight538.59 g/mol
Exact Mass538.27
IUPAC Name2-fluoro-5-methyl-3-[4-[(2S)-2-methylpiperazin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-7-yl]-4-(trifluoromethyl)aniline
SMILESCc1cc(N)c(F)c(C2Cc3nc(OC[C@@H]4CCCN4C)nc(N4CCNC[C@@H]4C)c3CO2)c1C(F)(F)F
InChIInChI=1S/C26H34F4N6O2/c1-14-9-18(31)23(27)21(22(14)26(28,29)30)20-10-19-17(13-37-20)24(36-8-6-32-11-15(36)2)34-25(33-19)38-12-16-5-4-7-35(16)3/h9,15-16,20,32H,4-8,10-13,31H2,1-3H3/t15-,16-,20?/m0/s1
InChIKeySGDLKJJVMISRGD-GLBCWIETSA-N
XLogP3.61
TPSA88.77 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500538.59
LogP ≤ 53.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

Analyze 2-fluoro-5-methyl-3-[4-[(2S)-2-methylpiperazin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-7-yl]-4-(trifluoromethyl)aniline with MolForge

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Related Compounds

CID 167251905
CID 167251905
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CID 172171504
CID 172171510
CID 172171510
CID 172171524
CID 172171524
CID 172171618
CID 172171618
CID 172171631
CID 172171631
CID 172675523
CID 172675523
CID 172675525
CID 172675525
CID 176214526
CID 176214526
CID 176214641
CID 176214641
CID 178347824
CID 178347824
CID 59634412
CID 59634412

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-5-methyl-3-[4-[(2S)-2-methylpiperazin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-7-yl]-4-(trifluoromethyl)aniline?
The IUPAC name of 2-fluoro-5-methyl-3-[4-[(2S)-2-methylpiperazin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-7-yl]-4-(trifluoromethyl)aniline (CID 163959321) is 2-fluoro-5-methyl-3-[4-[(2S)-2-methylpiperazin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-7-yl]-4-(trifluoromethyl)aniline.
What is the SMILES notation for 2-fluoro-5-methyl-3-[4-[(2S)-2-methylpiperazin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-7-yl]-4-(trifluoromethyl)aniline?
The canonical SMILES for 2-fluoro-5-methyl-3-[4-[(2S)-2-methylpiperazin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-7-yl]-4-(trifluoromethyl)aniline is Cc1cc(N)c(F)c(C2Cc3nc(OC[C@@H]4CCCN4C)nc(N4CCNC[C@@H]4C)c3CO2)c1C(F)(F)F.
What is the InChIKey of 2-fluoro-5-methyl-3-[4-[(2S)-2-methylpiperazin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-7-yl]-4-(trifluoromethyl)aniline?
The InChIKey is SGDLKJJVMISRGD-GLBCWIETSA-N. The full InChI is InChI=1S/C26H34F4N6O2/c1-14-9-18(31)23(27)21(22(14)26(28,29)30)20-10-19-17(13-37-20)24(36-8-6-32-11-15(36)2)34-25(33-19)38-12-16-5-4-7-35(16)3/h9,15-16,20,32H,4-8,10-13,31H2,1-3H3/t15-,16-,20?/m0/s1.
What are the key properties of 2-fluoro-5-methyl-3-[4-[(2S)-2-methylpiperazin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-7-yl]-4-(trifluoromethyl)aniline?
2-fluoro-5-methyl-3-[4-[(2S)-2-methylpiperazin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-7-yl]-4-(trifluoromethyl)aniline has a molecular weight of 538.59 g/mol, XLogP of 3.61, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-5-methyl-3-[4-[(2S)-2-methylpiperazin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-7-yl]-4-(trifluoromethyl)aniline is sourced from PubChem (CID 163959321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).