4-pyrimidin-5-ylspiro[5,13,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,11(16)-pentaene-15,1'-cyclopropane]-12-one

C20H17N5O — CID 59558634

IUPAC4-pyrimidin-5-ylspiro[5,13,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,11(16)-pentaene-15,1'-cyclopropane]-12-one
SMILESO=C1NCC2(CC2)c2[nH]c3c(c21)CCc1cnc(-c2cncnc2)cc1-3
InChIInChI=1S/C20H17N5O/c26-19-16-13-2-1-11-8-23-15(12-6-21-10-22-7-12)5-14(11)17(13)25-18(16)20(3-4-20)9-24-19/h5-8,10,25H,1-4,9H2,(H,24,26)
InChIKeyXWBCCKKXOKZLGQ-UHFFFAOYSA-N
MW343.39 g/mol
LogP2.41
Rot. Bonds1

About 4-pyrimidin-5-ylspiro[5,13,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,11(16)-pentaene-15,1'-cyclopropane]-12-one

4-pyrimidin-5-ylspiro[5,13,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,11(16)-pentaene-15,1'-cyclopropane]-12-one (PubChem CID 59558634) has the molecular formula C20H17N5O and a molecular weight of 343.39 g/mol. Its IUPAC name is 4-pyrimidin-5-ylspiro[5,13,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,11(16)-pentaene-15,1'-cyclopropane]-12-one.

Molecular Properties

Compound Name4-pyrimidin-5-ylspiro[5,13,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,11(16)-pentaene-15,1'-cyclopropane]-12-one
PubChem CID59558634
Molecular FormulaC20H17N5O
Molecular Weight343.39 g/mol
Exact Mass343.14
IUPAC Name4-pyrimidin-5-ylspiro[5,13,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,11(16)-pentaene-15,1'-cyclopropane]-12-one
SMILESO=C1NCC2(CC2)c2[nH]c3c(c21)CCc1cnc(-c2cncnc2)cc1-3
InChIInChI=1S/C20H17N5O/c26-19-16-13-2-1-11-8-23-15(12-6-21-10-22-7-12)5-14(11)17(13)25-18(16)20(3-4-20)9-24-19/h5-8,10,25H,1-4,9H2,(H,24,26)
InChIKeyXWBCCKKXOKZLGQ-UHFFFAOYSA-N
XLogP2.41
TPSA83.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.39
LogP ≤ 52.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 4-pyrimidin-5-ylspiro[5,13,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,11(16)-pentaene-15,1'-cyclopropane]-12-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-pyrimidin-5-ylspiro[5,13,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,11(16)-pentaene-15,1'-cyclopropane]-12-one?
The IUPAC name of 4-pyrimidin-5-ylspiro[5,13,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,11(16)-pentaene-15,1'-cyclopropane]-12-one (CID 59558634) is 4-pyrimidin-5-ylspiro[5,13,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,11(16)-pentaene-15,1'-cyclopropane]-12-one.
What is the SMILES notation for 4-pyrimidin-5-ylspiro[5,13,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,11(16)-pentaene-15,1'-cyclopropane]-12-one?
The canonical SMILES for 4-pyrimidin-5-ylspiro[5,13,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,11(16)-pentaene-15,1'-cyclopropane]-12-one is O=C1NCC2(CC2)c2[nH]c3c(c21)CCc1cnc(-c2cncnc2)cc1-3.
What is the InChIKey of 4-pyrimidin-5-ylspiro[5,13,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,11(16)-pentaene-15,1'-cyclopropane]-12-one?
The InChIKey is XWBCCKKXOKZLGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17N5O/c26-19-16-13-2-1-11-8-23-15(12-6-21-10-22-7-12)5-14(11)17(13)25-18(16)20(3-4-20)9-24-19/h5-8,10,25H,1-4,9H2,(H,24,26).
What are the key properties of 4-pyrimidin-5-ylspiro[5,13,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,11(16)-pentaene-15,1'-cyclopropane]-12-one?
4-pyrimidin-5-ylspiro[5,13,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,11(16)-pentaene-15,1'-cyclopropane]-12-one has a molecular weight of 343.39 g/mol, XLogP of 2.41, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-pyrimidin-5-ylspiro[5,13,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,11(16)-pentaene-15,1'-cyclopropane]-12-one is sourced from PubChem (CID 59558634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).