4-[(1R)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-8-[4-methyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]-1,4,8-oxadiazecan-5-ol

C26H33FN10O2 — CID 155177282

IUPAC4-[(1R)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-8-[4-methyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]-1,4,8-oxadiazecan-5-ol
SMILESCc1cc(Nc2cc(C)[nH]n2)nc(N2CCOCCN([C@H](C)c3ccc(-n4cc(F)cn4)nc3)C(O)CC2)n1
InChIInChI=1S/C26H33FN10O2/c1-17-12-22(31-23-13-18(2)33-34-23)32-26(30-17)35-7-6-25(38)36(9-11-39-10-8-35)19(3)20-4-5-24(28-14-20)37-16-21(27)15-29-37/h4-5,12-16,19,25,38H,6-11H2,1-3H3,(H2,30,31,32,33,34)/t19-,25?/m1/s1
InChIKeyYFCWPTNKBWLPOI-OEPVSBQMSA-N
MW536.62 g/mol
LogP2.89
Rot. Bonds6

About 4-[(1R)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-8-[4-methyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]-1,4,8-oxadiazecan-5-ol

4-[(1R)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-8-[4-methyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]-1,4,8-oxadiazecan-5-ol (PubChem CID 155177282) has the molecular formula C26H33FN10O2 and a molecular weight of 536.62 g/mol. Its IUPAC name is 4-[(1R)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-8-[4-methyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]-1,4,8-oxadiazecan-5-ol.

Molecular Properties

Compound Name4-[(1R)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-8-[4-methyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]-1,4,8-oxadiazecan-5-ol
PubChem CID155177282
Molecular FormulaC26H33FN10O2
Molecular Weight536.62 g/mol
Exact Mass536.28
IUPAC Name4-[(1R)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-8-[4-methyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]-1,4,8-oxadiazecan-5-ol
SMILESCc1cc(Nc2cc(C)[nH]n2)nc(N2CCOCCN([C@H](C)c3ccc(-n4cc(F)cn4)nc3)C(O)CC2)n1
InChIInChI=1S/C26H33FN10O2/c1-17-12-22(31-23-13-18(2)33-34-23)32-26(30-17)35-7-6-25(38)36(9-11-39-10-8-35)19(3)20-4-5-24(28-14-20)37-16-21(27)15-29-37/h4-5,12-16,19,25,38H,6-11H2,1-3H3,(H2,30,31,32,33,34)/t19-,25?/m1/s1
InChIKeyYFCWPTNKBWLPOI-OEPVSBQMSA-N
XLogP2.89
TPSA133.14 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.62
LogP ≤ 52.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Analyze 4-[(1R)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-8-[4-methyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]-1,4,8-oxadiazecan-5-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[(1R)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-8-[4-methyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]-1,4,8-oxadiazecan-5-ol?
The IUPAC name of 4-[(1R)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-8-[4-methyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]-1,4,8-oxadiazecan-5-ol (CID 155177282) is 4-[(1R)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-8-[4-methyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]-1,4,8-oxadiazecan-5-ol.
What is the SMILES notation for 4-[(1R)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-8-[4-methyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]-1,4,8-oxadiazecan-5-ol?
The canonical SMILES for 4-[(1R)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-8-[4-methyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]-1,4,8-oxadiazecan-5-ol is Cc1cc(Nc2cc(C)[nH]n2)nc(N2CCOCCN([C@H](C)c3ccc(-n4cc(F)cn4)nc3)C(O)CC2)n1.
What is the InChIKey of 4-[(1R)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-8-[4-methyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]-1,4,8-oxadiazecan-5-ol?
The InChIKey is YFCWPTNKBWLPOI-OEPVSBQMSA-N. The full InChI is InChI=1S/C26H33FN10O2/c1-17-12-22(31-23-13-18(2)33-34-23)32-26(30-17)35-7-6-25(38)36(9-11-39-10-8-35)19(3)20-4-5-24(28-14-20)37-16-21(27)15-29-37/h4-5,12-16,19,25,38H,6-11H2,1-3H3,(H2,30,31,32,33,34)/t19-,25?/m1/s1.
What are the key properties of 4-[(1R)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-8-[4-methyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]-1,4,8-oxadiazecan-5-ol?
4-[(1R)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-8-[4-methyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]-1,4,8-oxadiazecan-5-ol has a molecular weight of 536.62 g/mol, XLogP of 2.89, 6 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1R)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-8-[4-methyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]-1,4,8-oxadiazecan-5-ol is sourced from PubChem (CID 155177282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).