bis[2-[4-[4-(2-aminopyrimidin-5-yl)-6-morpholin-4-yl-2H-pyrazolo[3,4-d]pyrimidin-3-yl]piperidin-1-yl]-4-fluorophenyl]methanone

C49H50F2N18O3 — CID 123658844

IUPACbis[2-[4-[4-(2-aminopyrimidin-5-yl)-6-morpholin-4-yl-2H-pyrazolo[3,4-d]pyrimidin-3-yl]piperidin-1-yl]-4-fluorophenyl]methanone
SMILESNc1ncc(-c2nc(N3CCOCC3)nc3n[nH]c(C4CCN(c5cc(F)ccc5C(=O)c5ccc(F)cc5N5CCC(c6[nH]nc7nc(N8CCOCC8)nc(-c8cnc(N)nc8)c67)CC5)CC4)c23)cn1
InChIInChI=1S/C49H50F2N18O3/c50-31-1-3-33(35(21-31)66-9-5-27(6-10-66)41-37-39(29-23-54-46(52)55-24-29)58-48(60-44(37)64-62-41)68-13-17-71-18-14-68)43(70)34-4-2-32(51)22-36(34)67-11-7-28(8-12-67)42-38-40(30-25-56-47(53)57-26-30)59-49(61-45(38)65-63-42)69-15-19-72-20-16-69/h1-4,21-28H,5-20H2,(H2,52,54,55)(H2,53,56,57)(H,58,60,62,64)(H,59,61,63,65)
InChIKeyDMHWMTRBQWKVNN-UHFFFAOYSA-N
MW977.06 g/mol
LogP5.05
Rot. Bonds10

About bis[2-[4-[4-(2-aminopyrimidin-5-yl)-6-morpholin-4-yl-2H-pyrazolo[3,4-d]pyrimidin-3-yl]piperidin-1-yl]-4-fluorophenyl]methanone

bis[2-[4-[4-(2-aminopyrimidin-5-yl)-6-morpholin-4-yl-2H-pyrazolo[3,4-d]pyrimidin-3-yl]piperidin-1-yl]-4-fluorophenyl]methanone (PubChem CID 123658844) has the molecular formula C49H50F2N18O3 and a molecular weight of 977.06 g/mol. Its IUPAC name is bis[2-[4-[4-(2-aminopyrimidin-5-yl)-6-morpholin-4-yl-2H-pyrazolo[3,4-d]pyrimidin-3-yl]piperidin-1-yl]-4-fluorophenyl]methanone.

Molecular Properties

Compound Namebis[2-[4-[4-(2-aminopyrimidin-5-yl)-6-morpholin-4-yl-2H-pyrazolo[3,4-d]pyrimidin-3-yl]piperidin-1-yl]-4-fluorophenyl]methanone
PubChem CID123658844
Molecular FormulaC49H50F2N18O3
Molecular Weight977.06 g/mol
Exact Mass976.43
IUPAC Namebis[2-[4-[4-(2-aminopyrimidin-5-yl)-6-morpholin-4-yl-2H-pyrazolo[3,4-d]pyrimidin-3-yl]piperidin-1-yl]-4-fluorophenyl]methanone
SMILESNc1ncc(-c2nc(N3CCOCC3)nc3n[nH]c(C4CCN(c5cc(F)ccc5C(=O)c5ccc(F)cc5N5CCC(c6[nH]nc7nc(N8CCOCC8)nc(-c8cnc(N)nc8)c67)CC5)CC4)c23)cn1
InChIInChI=1S/C49H50F2N18O3/c50-31-1-3-33(35(21-31)66-9-5-27(6-10-66)41-37-39(29-23-54-46(52)55-24-29)58-48(60-44(37)64-62-41)68-13-17-71-18-14-68)43(70)34-4-2-32(51)22-36(34)67-11-7-28(8-12-67)42-38-40(30-25-56-47(53)57-26-30)59-49(61-45(38)65-63-42)69-15-19-72-20-16-69/h1-4,21-28H,5-20H2,(H2,52,54,55)(H2,53,56,57)(H,58,60,62,64)(H,59,61,63,65)
InChIKeyDMHWMTRBQWKVNN-UHFFFAOYSA-N
XLogP5.05
TPSA261.01 Ų
H-Bond Donors4
H-Bond Acceptors19
Rotatable Bonds10
Heavy Atoms72
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500977.06
LogP ≤ 55.05
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1019

Analyze bis[2-[4-[4-(2-aminopyrimidin-5-yl)-6-morpholin-4-yl-2H-pyrazolo[3,4-d]pyrimidin-3-yl]piperidin-1-yl]-4-fluorophenyl]methanone with MolForge

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Related Compounds

Pyrazolo pyrimidine, 5v
CID 44520825
[6-{[(1S)-1-(5-fluoropyridin-2-yl)ethyl]amino}-1-(5-methyl-1H-pyrazol-3-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl](morpholin-4-yl)methanone
CID 138105934
N-(6-(4-(4-fluorophenyl)-1-(2-morpholinoethyl)-1H-imidazol-5-yl)imidazo[1,2-b] pyridazin-2-yl)quinoline-4-carboxamide
CID 76282804
N-[6-[3-(4-fluorophenyl)-5-[1-(3-fluoropropyl)piperidin-4-yl]-1-methylpyrazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]-2-morpholin-4-ylpyridine-4-carboxamide
CID 90241963
N-[6-[3-(4-fluorophenyl)-5-[4-(3-fluoropropyl)piperazin-1-yl]-1-methylpyrazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]-2-morpholin-4-ylpyridine-4-carboxamide
CID 76684644
US20240368194, Example 37
CID 167439878
US20240368194, Example 24
CID 167439893
US20240368194, Example 27
CID 167439906
US20240368194, Example 34
CID 167439975
US20240368194, Example 25
CID 167439998
US20240368194, Example 62
CID 167440018
US20250066350, Example 195
CID 169919115

Frequently Asked Questions

What is the IUPAC name of bis[2-[4-[4-(2-aminopyrimidin-5-yl)-6-morpholin-4-yl-2H-pyrazolo[3,4-d]pyrimidin-3-yl]piperidin-1-yl]-4-fluorophenyl]methanone?
The IUPAC name of bis[2-[4-[4-(2-aminopyrimidin-5-yl)-6-morpholin-4-yl-2H-pyrazolo[3,4-d]pyrimidin-3-yl]piperidin-1-yl]-4-fluorophenyl]methanone (CID 123658844) is bis[2-[4-[4-(2-aminopyrimidin-5-yl)-6-morpholin-4-yl-2H-pyrazolo[3,4-d]pyrimidin-3-yl]piperidin-1-yl]-4-fluorophenyl]methanone.
What is the SMILES notation for bis[2-[4-[4-(2-aminopyrimidin-5-yl)-6-morpholin-4-yl-2H-pyrazolo[3,4-d]pyrimidin-3-yl]piperidin-1-yl]-4-fluorophenyl]methanone?
The canonical SMILES for bis[2-[4-[4-(2-aminopyrimidin-5-yl)-6-morpholin-4-yl-2H-pyrazolo[3,4-d]pyrimidin-3-yl]piperidin-1-yl]-4-fluorophenyl]methanone is Nc1ncc(-c2nc(N3CCOCC3)nc3n[nH]c(C4CCN(c5cc(F)ccc5C(=O)c5ccc(F)cc5N5CCC(c6[nH]nc7nc(N8CCOCC8)nc(-c8cnc(N)nc8)c67)CC5)CC4)c23)cn1.
What is the InChIKey of bis[2-[4-[4-(2-aminopyrimidin-5-yl)-6-morpholin-4-yl-2H-pyrazolo[3,4-d]pyrimidin-3-yl]piperidin-1-yl]-4-fluorophenyl]methanone?
The InChIKey is DMHWMTRBQWKVNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H50F2N18O3/c50-31-1-3-33(35(21-31)66-9-5-27(6-10-66)41-37-39(29-23-54-46(52)55-24-29)58-48(60-44(37)64-62-41)68-13-17-71-18-14-68)43(70)34-4-2-32(51)22-36(34)67-11-7-28(8-12-67)42-38-40(30-25-56-47(53)57-26-30)59-49(61-45(38)65-63-42)69-15-19-72-20-16-69/h1-4,21-28H,5-20H2,(H2,52,54,55)(H2,53,56,57)(H,58,60,62,64)(H,59,61,63,65).
What are the key properties of bis[2-[4-[4-(2-aminopyrimidin-5-yl)-6-morpholin-4-yl-2H-pyrazolo[3,4-d]pyrimidin-3-yl]piperidin-1-yl]-4-fluorophenyl]methanone?
bis[2-[4-[4-(2-aminopyrimidin-5-yl)-6-morpholin-4-yl-2H-pyrazolo[3,4-d]pyrimidin-3-yl]piperidin-1-yl]-4-fluorophenyl]methanone has a molecular weight of 977.06 g/mol, XLogP of 5.05, 10 rotatable bonds, 4 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for bis[2-[4-[4-(2-aminopyrimidin-5-yl)-6-morpholin-4-yl-2H-pyrazolo[3,4-d]pyrimidin-3-yl]piperidin-1-yl]-4-fluorophenyl]methanone is sourced from PubChem (CID 123658844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).