(4'R,6'S,7'S)-17'-fluoro-4',6'-dimethyl-N-(pyridin-3-ylmethyl)spiro[2H-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

C24H25FN6O2 — CID 150998647

IUPAC(4'R,6'S,7'S)-17'-fluoro-4',6'-dimethyl-N-(pyridin-3-ylmethyl)spiro[2H-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(NCc5cccnc5)noc4c3F)CC3(C=NCN=C3)[C@H]2[C@H](C)O1
InChIInChI=1S/C24H25FN6O2/c1-14-10-31-20-17(7-24(11-27-13-28-12-24)22(31)15(2)32-14)6-18-21(19(20)25)33-30-23(18)29-9-16-4-3-5-26-8-16/h3-6,8,11-12,14-15,22H,7,9-10,13H2,1-2H3,(H,29,30)/t14-,15+,22-/m1/s1
InChIKeyLTQFFRHONRUBFS-ZCCHDVMBSA-N
MW448.50 g/mol
LogP3.61
Rot. Bonds3

About (4'R,6'S,7'S)-17'-fluoro-4',6'-dimethyl-N-(pyridin-3-ylmethyl)spiro[2H-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-(pyridin-3-ylmethyl)spiro[2H-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 150998647) has the molecular formula C24H25FN6O2 and a molecular weight of 448.50 g/mol. Its IUPAC name is (4'R,6'S,7'S)-17'-fluoro-4',6'-dimethyl-N-(pyridin-3-ylmethyl)spiro[2H-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-(pyridin-3-ylmethyl)spiro[2H-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 CID150998647
Molecular FormulaC24H25FN6O2
Molecular Weight448.50 g/mol
Exact Mass448.20
IUPAC Name(4'R,6'S,7'S)-17'-fluoro-4',6'-dimethyl-N-(pyridin-3-ylmethyl)spiro[2H-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(NCc5cccnc5)noc4c3F)CC3(C=NCN=C3)[C@H]2[C@H](C)O1
InChIInChI=1S/C24H25FN6O2/c1-14-10-31-20-17(7-24(11-27-13-28-12-24)22(31)15(2)32-14)6-18-21(19(20)25)33-30-23(18)29-9-16-4-3-5-26-8-16/h3-6,8,11-12,14-15,22H,7,9-10,13H2,1-2H3,(H,29,30)/t14-,15+,22-/m1/s1
InChIKeyLTQFFRHONRUBFS-ZCCHDVMBSA-N
XLogP3.61
TPSA88.14 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.50
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze (4'R,6'S,7'S)-17'-fluoro-4',6'-dimethyl-N-(pyridin-3-ylmethyl)spiro[2H-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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Related Compounds

(4'S,6'R,7'R)-13'-(cyclohexylmethylamino)-17'-fluoro-4',6'-dimethylspiro[1,3-diazinane-5,8'-5,15-dioxa-2,14-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),10,12(16),13-tetraene]-2,4,6-trione
CID 67434435
(4'S,6'R,7'R)-17'-fluoro-4',6'-dimethyl-13'-(4-pyrimidin-4-ylpyrazol-1-yl)spiro[1,3-diazinane-5,8'-5,15-dioxa-2,14-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),10,12(16),13-tetraene]-2,4,6-trione
CID 67433818
(4'R,6'S,7'S)-N-ethyl-17'-fluoro-N,4',6'-trimethyl-2,4,6-trioxospiro[1,3-diazinane-5,8'-5,15-dioxa-2,14-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),10,12(16),13-tetraene]-13'-carboxamide
CID 67433460
N-(cyclohexylmethyl)-17'-fluoro-4',6'-dimethyl-2,4,6-trioxospiro[1,3-diazinane-5,8'-5,15-dioxa-2,14-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),10,12(16),13-tetraene]-13'-carboxamide
CID 77291413
17'-fluoro-4',6'-dimethyl-13'-(4-methyl-1,3-thiazol-5-yl)spiro[1,3-diazinane-5,8'-5,15-dioxa-2,14-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),10,12(16),13-tetraene]-2,4,6-trione
CID 77291364
6-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-7-fluoro-3-[(1-methylpyrazol-4-yl)methylamino]-1,2-benzoxazole-5-carbaldehyde
CID 87369427
(4'S,6'R,7'R)-4',6',17'-trimethyl-13'-pyrazin-2-ylspiro[1,3-diazinane-5,8'-5,15-dioxa-2,14-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),10,12(16),13-tetraene]-2,4,6-trione
CID 67434000
(4'R,6'S,7'S)-17'-fluoro-13'-[(5R)-2-hydroxy-5-(methylsulfonylmethyl)-1,3-thiazolidin-3-yl]-4',6'-dimethylspiro[1,3-diazinane-5,8'-5,15-dioxa-2,14-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),10,12(16),13-tetraene]-2,4,6-trione
CID 166851332
(4'R,6'S,7'S)-17'-fluoro-4',6'-dimethyl-13'-[5-(methyliminomethylidene)-2-oxo-1,3-oxazolidin-3-yl]spiro[1,3-diazinane-5,8'-5,15-dioxa-2,14-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),10,12(16),13-tetraene]-2,4,6-trione
CID 163422172
2-[(4R,6S,7S)-17-fluoro-4,6-dimethyl-2',4',6'-trioxospiro[5,15-dioxa-2,14-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),10,12(16),13-tetraene-8,3'-piperidine]-13-yl]-N,N-dimethyl-1,3-thiazole-5-carboxamide
CID 58457159
(4R,6S,7S)-17-fluoro-4,6-dimethyl-13-(2-morpholin-4-ylpyrimidin-4-yl)spiro[5,15-dioxa-2,14-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),10,12(16),13-tetraene-8,6'-8-oxa-2,4-diazabicyclo[5.1.0]octane]-3',5'-dione
CID 143975099
(4'R,6'S,7'S)-17'-fluoro-13'-[(4S)-4-[(1S)-1-methoxyethyl]-2-oxo-1,3-oxazolidin-3-yl]-4',6'-dimethylspiro[1,3-diazinane-5,8'-5,15-dioxa-2,14-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),10,12(16),13-tetraene]-2,4,6-trione
CID 90292482

Frequently Asked Questions

What is the IUPAC name of (4'R,6'S,7'S)-17'-fluoro-4',6'-dimethyl-N-(pyridin-3-ylmethyl)spiro[2H-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-(pyridin-3-ylmethyl)spiro[2H-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 150998647) is (4'R,6'S,7'S)-17'-fluoro-4',6'-dimethyl-N-(pyridin-3-ylmethyl)spiro[2H-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-(pyridin-3-ylmethyl)spiro[2H-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-(pyridin-3-ylmethyl)spiro[2H-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(NCc5cccnc5)noc4c3F)CC3(C=NCN=C3)[C@H]2[C@H](C)O1.
What is the InChIKey of (4'R,6'S,7'S)-17'-fluoro-4',6'-dimethyl-N-(pyridin-3-ylmethyl)spiro[2H-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 LTQFFRHONRUBFS-ZCCHDVMBSA-N. The full InChI is InChI=1S/C24H25FN6O2/c1-14-10-31-20-17(7-24(11-27-13-28-12-24)22(31)15(2)32-14)6-18-21(19(20)25)33-30-23(18)29-9-16-4-3-5-26-8-16/h3-6,8,11-12,14-15,22H,7,9-10,13H2,1-2H3,(H,29,30)/t14-,15+,22-/m1/s1.
What are the key properties of (4'R,6'S,7'S)-17'-fluoro-4',6'-dimethyl-N-(pyridin-3-ylmethyl)spiro[2H-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-(pyridin-3-ylmethyl)spiro[2H-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 448.50 g/mol, XLogP of 3.61, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4'R,6'S,7'S)-17'-fluoro-4',6'-dimethyl-N-(pyridin-3-ylmethyl)spiro[2H-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 150998647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).