9-[4-[[5-[[4-fluoro-1-[5-[1-[9-[4-methyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]-5-oxo-1-oxa-4-azaspiro[5.5]undecan-4-yl]ethyl]-2-pyridinyl]pyrazol-3-yl]methyl]-1H-pyrazol-3-yl]amino]-6-methylpyrimidin-2-yl]-4-[1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-1-oxa-4,9-diazaspiro[5.5]undecan-5-one

C55H61F2N19O4 — CID 155177277

IUPAC9-[4-[[5-[[4-fluoro-1-[5-[1-[9-[4-methyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]-5-oxo-1-oxa-4-azaspiro[5.5]undecan-4-yl]ethyl]-2-pyridinyl]pyrazol-3-yl]methyl]-1H-pyrazol-3-yl]amino]-6-methylpyrimidin-2-yl]-4-[1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-1-oxa-4,9-diazaspiro[5.5]undecan-5-one
SMILESCc1cc(Nc2cc(C)[nH]n2)nc(C2CCC3(CC2)OCCN(C(C)c2ccc(-n4cc(F)c(Cc5cc(Nc6cc(C)nc(N7CCC8(CC7)OCCN(C(C)c7ccc(-n9cc(F)cn9)nc7)C8=O)n6)n[nH]5)n4)nc2)C3=O)n1
InChIInChI=1S/C55H61F2N19O4/c1-32-22-44(63-46-24-34(3)67-69-46)65-50(61-32)37-10-12-54(13-11-37)51(77)73(18-20-79-54)35(4)39-7-9-49(59-28-39)76-31-42(57)43(71-76)25-41-26-47(70-68-41)64-45-23-33(2)62-53(66-45)72-16-14-55(15-17-72)52(78)74(19-21-80-55)36(5)38-6-8-48(58-27-38)75-30-40(56)29-60-75/h6-9,22-24,26-31,35-37H,10-21,25H2,1-5H3,(H2,61,63,65,67,69)(H2,62,64,66,68,70)
InChIKeyODFBIPLNPHUVQX-UHFFFAOYSA-N
MW1090.22 g/mol
LogP7.13
Rot. Bonds14

About 9-[4-[[5-[[4-fluoro-1-[5-[1-[9-[4-methyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]-5-oxo-1-oxa-4-azaspiro[5.5]undecan-4-yl]ethyl]-2-pyridinyl]pyrazol-3-yl]methyl]-1H-pyrazol-3-yl]amino]-6-methylpyrimidin-2-yl]-4-[1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-1-oxa-4,9-diazaspiro[5.5]undecan-5-one

9-[4-[[5-[[4-fluoro-1-[5-[1-[9-[4-methyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]-5-oxo-1-oxa-4-azaspiro[5.5]undecan-4-yl]ethyl]-2-pyridinyl]pyrazol-3-yl]methyl]-1H-pyrazol-3-yl]amino]-6-methylpyrimidin-2-yl]-4-[1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-1-oxa-4,9-diazaspiro[5.5]undecan-5-one (PubChem CID 155177277) has the molecular formula C55H61F2N19O4 and a molecular weight of 1090.22 g/mol. Its IUPAC name is 9-[4-[[5-[[4-fluoro-1-[5-[1-[9-[4-methyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]-5-oxo-1-oxa-4-azaspiro[5.5]undecan-4-yl]ethyl]-2-pyridinyl]pyrazol-3-yl]methyl]-1H-pyrazol-3-yl]amino]-6-methylpyrimidin-2-yl]-4-[1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-1-oxa-4,9-diazaspiro[5.5]undecan-5-one.

Molecular Properties

Compound Name9-[4-[[5-[[4-fluoro-1-[5-[1-[9-[4-methyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]-5-oxo-1-oxa-4-azaspiro[5.5]undecan-4-yl]ethyl]-2-pyridinyl]pyrazol-3-yl]methyl]-1H-pyrazol-3-yl]amino]-6-methylpyrimidin-2-yl]-4-[1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-1-oxa-4,9-diazaspiro[5.5]undecan-5-one
PubChem CID155177277
Molecular FormulaC55H61F2N19O4
Molecular Weight1090.22 g/mol
Exact Mass1089.51
IUPAC Name9-[4-[[5-[[4-fluoro-1-[5-[1-[9-[4-methyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]-5-oxo-1-oxa-4-azaspiro[5.5]undecan-4-yl]ethyl]-2-pyridinyl]pyrazol-3-yl]methyl]-1H-pyrazol-3-yl]amino]-6-methylpyrimidin-2-yl]-4-[1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-1-oxa-4,9-diazaspiro[5.5]undecan-5-one
SMILESCc1cc(Nc2cc(C)[nH]n2)nc(C2CCC3(CC2)OCCN(C(C)c2ccc(-n4cc(F)c(Cc5cc(Nc6cc(C)nc(N7CCC8(CC7)OCCN(C(C)c7ccc(-n9cc(F)cn9)nc7)C8=O)n6)n[nH]5)n4)nc2)C3=O)n1
InChIInChI=1S/C55H61F2N19O4/c1-32-22-44(63-46-24-34(3)67-69-46)65-50(61-32)37-10-12-54(13-11-37)51(77)73(18-20-79-54)35(4)39-7-9-49(59-28-39)76-31-42(57)43(71-76)25-41-26-47(70-68-41)64-45-23-33(2)62-53(66-45)72-16-14-55(15-17-72)52(78)74(19-21-80-55)36(5)38-6-8-48(58-27-38)75-30-40(56)29-60-75/h6-9,22-24,26-31,35-37H,10-21,25H2,1-5H3,(H2,61,63,65,67,69)(H2,62,64,66,68,70)
InChIKeyODFBIPLNPHUVQX-UHFFFAOYSA-N
XLogP7.13
TPSA256.72 Ų
H-Bond Donors4
H-Bond Acceptors19
Rotatable Bonds14
Heavy Atoms80
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001090.22
LogP ≤ 57.13
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1019

Analyze 9-[4-[[5-[[4-fluoro-1-[5-[1-[9-[4-methyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]-5-oxo-1-oxa-4-azaspiro[5.5]undecan-4-yl]ethyl]-2-pyridinyl]pyrazol-3-yl]methyl]-1H-pyrazol-3-yl]amino]-6-methylpyrimidin-2-yl]-4-[1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-1-oxa-4,9-diazaspiro[5.5]undecan-5-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 9-[4-[[5-[[4-fluoro-1-[5-[1-[9-[4-methyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]-5-oxo-1-oxa-4-azaspiro[5.5]undecan-4-yl]ethyl]-2-pyridinyl]pyrazol-3-yl]methyl]-1H-pyrazol-3-yl]amino]-6-methylpyrimidin-2-yl]-4-[1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-1-oxa-4,9-diazaspiro[5.5]undecan-5-one?
The IUPAC name of 9-[4-[[5-[[4-fluoro-1-[5-[1-[9-[4-methyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]-5-oxo-1-oxa-4-azaspiro[5.5]undecan-4-yl]ethyl]-2-pyridinyl]pyrazol-3-yl]methyl]-1H-pyrazol-3-yl]amino]-6-methylpyrimidin-2-yl]-4-[1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-1-oxa-4,9-diazaspiro[5.5]undecan-5-one (CID 155177277) is 9-[4-[[5-[[4-fluoro-1-[5-[1-[9-[4-methyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]-5-oxo-1-oxa-4-azaspiro[5.5]undecan-4-yl]ethyl]-2-pyridinyl]pyrazol-3-yl]methyl]-1H-pyrazol-3-yl]amino]-6-methylpyrimidin-2-yl]-4-[1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-1-oxa-4,9-diazaspiro[5.5]undecan-5-one.
What is the SMILES notation for 9-[4-[[5-[[4-fluoro-1-[5-[1-[9-[4-methyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]-5-oxo-1-oxa-4-azaspiro[5.5]undecan-4-yl]ethyl]-2-pyridinyl]pyrazol-3-yl]methyl]-1H-pyrazol-3-yl]amino]-6-methylpyrimidin-2-yl]-4-[1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-1-oxa-4,9-diazaspiro[5.5]undecan-5-one?
The canonical SMILES for 9-[4-[[5-[[4-fluoro-1-[5-[1-[9-[4-methyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]-5-oxo-1-oxa-4-azaspiro[5.5]undecan-4-yl]ethyl]-2-pyridinyl]pyrazol-3-yl]methyl]-1H-pyrazol-3-yl]amino]-6-methylpyrimidin-2-yl]-4-[1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-1-oxa-4,9-diazaspiro[5.5]undecan-5-one is Cc1cc(Nc2cc(C)[nH]n2)nc(C2CCC3(CC2)OCCN(C(C)c2ccc(-n4cc(F)c(Cc5cc(Nc6cc(C)nc(N7CCC8(CC7)OCCN(C(C)c7ccc(-n9cc(F)cn9)nc7)C8=O)n6)n[nH]5)n4)nc2)C3=O)n1.
What is the InChIKey of 9-[4-[[5-[[4-fluoro-1-[5-[1-[9-[4-methyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]-5-oxo-1-oxa-4-azaspiro[5.5]undecan-4-yl]ethyl]-2-pyridinyl]pyrazol-3-yl]methyl]-1H-pyrazol-3-yl]amino]-6-methylpyrimidin-2-yl]-4-[1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-1-oxa-4,9-diazaspiro[5.5]undecan-5-one?
The InChIKey is ODFBIPLNPHUVQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H61F2N19O4/c1-32-22-44(63-46-24-34(3)67-69-46)65-50(61-32)37-10-12-54(13-11-37)51(77)73(18-20-79-54)35(4)39-7-9-49(59-28-39)76-31-42(57)43(71-76)25-41-26-47(70-68-41)64-45-23-33(2)62-53(66-45)72-16-14-55(15-17-72)52(78)74(19-21-80-55)36(5)38-6-8-48(58-27-38)75-30-40(56)29-60-75/h6-9,22-24,26-31,35-37H,10-21,25H2,1-5H3,(H2,61,63,65,67,69)(H2,62,64,66,68,70).
What are the key properties of 9-[4-[[5-[[4-fluoro-1-[5-[1-[9-[4-methyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]-5-oxo-1-oxa-4-azaspiro[5.5]undecan-4-yl]ethyl]-2-pyridinyl]pyrazol-3-yl]methyl]-1H-pyrazol-3-yl]amino]-6-methylpyrimidin-2-yl]-4-[1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-1-oxa-4,9-diazaspiro[5.5]undecan-5-one?
9-[4-[[5-[[4-fluoro-1-[5-[1-[9-[4-methyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]-5-oxo-1-oxa-4-azaspiro[5.5]undecan-4-yl]ethyl]-2-pyridinyl]pyrazol-3-yl]methyl]-1H-pyrazol-3-yl]amino]-6-methylpyrimidin-2-yl]-4-[1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-1-oxa-4,9-diazaspiro[5.5]undecan-5-one has a molecular weight of 1090.22 g/mol, XLogP of 7.13, 14 rotatable bonds, 4 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[4-[[5-[[4-fluoro-1-[5-[1-[9-[4-methyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]-5-oxo-1-oxa-4-azaspiro[5.5]undecan-4-yl]ethyl]-2-pyridinyl]pyrazol-3-yl]methyl]-1H-pyrazol-3-yl]amino]-6-methylpyrimidin-2-yl]-4-[1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-1-oxa-4,9-diazaspiro[5.5]undecan-5-one is sourced from PubChem (CID 155177277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).