(4'R,6'S,7'S)-17'-fluoro-4',6'-dimethyl-N-[(1-methylpyrazol-4-yl)methyl]spiro[4H-pyrimidine-5,8'-5,15-dioxa-2,14-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),10,12(16),13-tetraene]-13'-amine

C23H26FN7O2 — CID 91409485

IUPAC(4'R,6'S,7'S)-17'-fluoro-4',6'-dimethyl-N-[(1-methylpyrazol-4-yl)methyl]spiro[4H-pyrimidine-5,8'-5,15-dioxa-2,14-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),10,12(16),13-tetraene]-13'-amine
SMILESC[C@@H]1CN2c3c(cc4c(NCc5cnn(C)c5)noc4c3F)CC3(C=NC=NC3)[C@H]2[C@H](C)O1
InChIInChI=1S/C23H26FN7O2/c1-13-8-31-19-16(5-23(10-25-12-26-11-23)21(31)14(2)32-13)4-17-20(18(19)24)33-29-22(17)27-6-15-7-28-30(3)9-15/h4,7,9-10,12-14,21H,5-6,8,11H2,1-3H3,(H,27,29)/t13-,14+,21-,23?/m1/s1
InChIKeyIBFRBAGETFKDHW-KZICKKKXSA-N
MW451.51 g/mol
LogP2.95
Rot. Bonds3

About (4'R,6'S,7'S)-17'-fluoro-4',6'-dimethyl-N-[(1-methylpyrazol-4-yl)methyl]spiro[4H-pyrimidine-5,8'-5,15-dioxa-2,14-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),10,12(16),13-tetraene]-13'-amine

(4'R,6'S,7'S)-17'-fluoro-4',6'-dimethyl-N-[(1-methylpyrazol-4-yl)methyl]spiro[4H-pyrimidine-5,8'-5,15-dioxa-2,14-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),10,12(16),13-tetraene]-13'-amine (PubChem CID 91409485) has the molecular formula C23H26FN7O2 and a molecular weight of 451.51 g/mol. Its IUPAC name is (4'R,6'S,7'S)-17'-fluoro-4',6'-dimethyl-N-[(1-methylpyrazol-4-yl)methyl]spiro[4H-pyrimidine-5,8'-5,15-dioxa-2,14-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),10,12(16),13-tetraene]-13'-amine.

Molecular Properties

Compound Name(4'R,6'S,7'S)-17'-fluoro-4',6'-dimethyl-N-[(1-methylpyrazol-4-yl)methyl]spiro[4H-pyrimidine-5,8'-5,15-dioxa-2,14-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),10,12(16),13-tetraene]-13'-amine
PubChem CID91409485
Molecular FormulaC23H26FN7O2
Molecular Weight451.51 g/mol
Exact Mass451.21
IUPAC Name(4'R,6'S,7'S)-17'-fluoro-4',6'-dimethyl-N-[(1-methylpyrazol-4-yl)methyl]spiro[4H-pyrimidine-5,8'-5,15-dioxa-2,14-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),10,12(16),13-tetraene]-13'-amine
SMILESC[C@@H]1CN2c3c(cc4c(NCc5cnn(C)c5)noc4c3F)CC3(C=NC=NC3)[C@H]2[C@H](C)O1
InChIInChI=1S/C23H26FN7O2/c1-13-8-31-19-16(5-23(10-25-12-26-11-23)21(31)14(2)32-13)4-17-20(18(19)24)33-29-22(17)27-6-15-7-28-30(3)9-15/h4,7,9-10,12-14,21H,5-6,8,11H2,1-3H3,(H,27,29)/t13-,14+,21-,23?/m1/s1
InChIKeyIBFRBAGETFKDHW-KZICKKKXSA-N
XLogP2.95
TPSA93.07 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.51
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze (4'R,6'S,7'S)-17'-fluoro-4',6'-dimethyl-N-[(1-methylpyrazol-4-yl)methyl]spiro[4H-pyrimidine-5,8'-5,15-dioxa-2,14-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),10,12(16),13-tetraene]-13'-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4'R,6'S,7'S)-17'-fluoro-4',6'-dimethyl-N-[(1-methylpyrazol-4-yl)methyl]spiro[4H-pyrimidine-5,8'-5,15-dioxa-2,14-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),10,12(16),13-tetraene]-13'-amine?
The IUPAC name of (4'R,6'S,7'S)-17'-fluoro-4',6'-dimethyl-N-[(1-methylpyrazol-4-yl)methyl]spiro[4H-pyrimidine-5,8'-5,15-dioxa-2,14-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),10,12(16),13-tetraene]-13'-amine (CID 91409485) is (4'R,6'S,7'S)-17'-fluoro-4',6'-dimethyl-N-[(1-methylpyrazol-4-yl)methyl]spiro[4H-pyrimidine-5,8'-5,15-dioxa-2,14-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),10,12(16),13-tetraene]-13'-amine.
What is the SMILES notation for (4'R,6'S,7'S)-17'-fluoro-4',6'-dimethyl-N-[(1-methylpyrazol-4-yl)methyl]spiro[4H-pyrimidine-5,8'-5,15-dioxa-2,14-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),10,12(16),13-tetraene]-13'-amine?
The canonical SMILES for (4'R,6'S,7'S)-17'-fluoro-4',6'-dimethyl-N-[(1-methylpyrazol-4-yl)methyl]spiro[4H-pyrimidine-5,8'-5,15-dioxa-2,14-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),10,12(16),13-tetraene]-13'-amine is C[C@@H]1CN2c3c(cc4c(NCc5cnn(C)c5)noc4c3F)CC3(C=NC=NC3)[C@H]2[C@H](C)O1.
What is the InChIKey of (4'R,6'S,7'S)-17'-fluoro-4',6'-dimethyl-N-[(1-methylpyrazol-4-yl)methyl]spiro[4H-pyrimidine-5,8'-5,15-dioxa-2,14-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),10,12(16),13-tetraene]-13'-amine?
The InChIKey is IBFRBAGETFKDHW-KZICKKKXSA-N. The full InChI is InChI=1S/C23H26FN7O2/c1-13-8-31-19-16(5-23(10-25-12-26-11-23)21(31)14(2)32-13)4-17-20(18(19)24)33-29-22(17)27-6-15-7-28-30(3)9-15/h4,7,9-10,12-14,21H,5-6,8,11H2,1-3H3,(H,27,29)/t13-,14+,21-,23?/m1/s1.
What are the key properties of (4'R,6'S,7'S)-17'-fluoro-4',6'-dimethyl-N-[(1-methylpyrazol-4-yl)methyl]spiro[4H-pyrimidine-5,8'-5,15-dioxa-2,14-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),10,12(16),13-tetraene]-13'-amine?
(4'R,6'S,7'S)-17'-fluoro-4',6'-dimethyl-N-[(1-methylpyrazol-4-yl)methyl]spiro[4H-pyrimidine-5,8'-5,15-dioxa-2,14-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),10,12(16),13-tetraene]-13'-amine has a molecular weight of 451.51 g/mol, XLogP of 2.95, 3 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (4'R,6'S,7'S)-17'-fluoro-4',6'-dimethyl-N-[(1-methylpyrazol-4-yl)methyl]spiro[4H-pyrimidine-5,8'-5,15-dioxa-2,14-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),10,12(16),13-tetraene]-13'-amine is sourced from PubChem (CID 91409485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).