(3R)-4-[2-(6-fluoro-1H-indol-4-yl)-6-[1-(5-isocyano-3-pyridinyl)-3,5-dimethylpyrazol-4-yl]pyrimidin-4-yl]-3-methylmorpholine

C28H25FN8O — CID 168831952

IUPAC(3R)-4-[2-(6-fluoro-1H-indol-4-yl)-6-[1-(5-isocyano-3-pyridinyl)-3,5-dimethylpyrazol-4-yl]pyrimidin-4-yl]-3-methylmorpholine
SMILES[C-]#[N+]c1cncc(-n2nc(C)c(-c3cc(N4CCOC[C@H]4C)nc(-c4cc(F)cc5[nH]ccc45)n3)c2C)c1
InChIInChI=1S/C28H25FN8O/c1-16-15-38-8-7-36(16)26-12-25(33-28(34-26)23-9-19(29)10-24-22(23)5-6-32-24)27-17(2)35-37(18(27)3)21-11-20(30-4)13-31-14-21/h5-6,9-14,16,32H,7-8,15H2,1-3H3/t16-/m1/s1
InChIKeyFSVYCWLSAWKMAB-MRXNPFEDSA-N
MW508.56 g/mol
LogP5.40
Rot. Bonds4

About (3R)-4-[2-(6-fluoro-1H-indol-4-yl)-6-[1-(5-isocyano-3-pyridinyl)-3,5-dimethylpyrazol-4-yl]pyrimidin-4-yl]-3-methylmorpholine

(3R)-4-[2-(6-fluoro-1H-indol-4-yl)-6-[1-(5-isocyano-3-pyridinyl)-3,5-dimethylpyrazol-4-yl]pyrimidin-4-yl]-3-methylmorpholine (PubChem CID 168831952) has the molecular formula C28H25FN8O and a molecular weight of 508.56 g/mol. Its IUPAC name is (3R)-4-[2-(6-fluoro-1H-indol-4-yl)-6-[1-(5-isocyano-3-pyridinyl)-3,5-dimethylpyrazol-4-yl]pyrimidin-4-yl]-3-methylmorpholine.

Molecular Properties

Compound Name(3R)-4-[2-(6-fluoro-1H-indol-4-yl)-6-[1-(5-isocyano-3-pyridinyl)-3,5-dimethylpyrazol-4-yl]pyrimidin-4-yl]-3-methylmorpholine
PubChem CID168831952
Molecular FormulaC28H25FN8O
Molecular Weight508.56 g/mol
Exact Mass508.21
IUPAC Name(3R)-4-[2-(6-fluoro-1H-indol-4-yl)-6-[1-(5-isocyano-3-pyridinyl)-3,5-dimethylpyrazol-4-yl]pyrimidin-4-yl]-3-methylmorpholine
SMILES[C-]#[N+]c1cncc(-n2nc(C)c(-c3cc(N4CCOC[C@H]4C)nc(-c4cc(F)cc5[nH]ccc45)n3)c2C)c1
InChIInChI=1S/C28H25FN8O/c1-16-15-38-8-7-36(16)26-12-25(33-28(34-26)23-9-19(29)10-24-22(23)5-6-32-24)27-17(2)35-37(18(27)3)21-11-20(30-4)13-31-14-21/h5-6,9-14,16,32H,7-8,15H2,1-3H3/t16-/m1/s1
InChIKeyFSVYCWLSAWKMAB-MRXNPFEDSA-N
XLogP5.40
TPSA89.11 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.56
LogP ≤ 55.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Analyze (3R)-4-[2-(6-fluoro-1H-indol-4-yl)-6-[1-(5-isocyano-3-pyridinyl)-3,5-dimethylpyrazol-4-yl]pyrimidin-4-yl]-3-methylmorpholine with MolForge

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Launch Full Analysis

Related Compounds

5-[4-[2-(1H-indol-4-yl)-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]-3,5-dimethylpyrazol-1-yl]pyridine-3-carboxamide
CID 168831993
CID 167549288
CID 167549288
(3R)-4-[2-(6-fluoro-1H-indol-4-yl)-6-[3-methyl-1-[(3-methyloxetan-3-yl)methyl]-5-(trifluoromethyl)pyrazol-4-yl]pyrimidin-4-yl]-3-methylmorpholine
CID 155376084
CID 167642033
CID 167642033
(3R)-4-[6-(3,5-dimethyl-1-propan-2-ylpyrazol-4-yl)-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]-3-methylmorpholine;methane
CID 167532742
2-[3,5-dimethyl-4-[6-[(3R)-3-methylmorpholin-4-yl]-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]pyrazol-1-yl]-N,N-dimethylethanamine
CID 155376228
6-[(3R)-3-methylmorpholin-4-yl]-2-(1H-pyrrolo[2,3-c]pyridin-4-yl)pyrimidin-4-amine
CID 137417744
(3R)-4-[6-[3,5-dimethyl-1-(oxolan-3-ylmethyl)pyrazol-4-yl]-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]-3-methylmorpholine
CID 155376202
methyl 4-[4-(3-cyclopropyl-5-methyltriazol-4-yl)-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-2-yl]-1H-indole-6-carboxylate
CID 139406184
4-[6-(1,4-dimethylpyrazol-5-yl)-2-(1H-indol-4-yl)pyrimidin-4-yl]-3-methylmorpholine
CID 139406033
(3R)-4-[6-[3,5-dimethyl-1-(1-methylpiperidin-3-yl)pyrazol-4-yl]-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]-3-methylmorpholine
CID 155376186
[4-[4-(3,5-dimethyltriazol-4-yl)-6-(3-methylmorpholin-4-yl)pyrimidin-2-yl]-1H-indol-6-yl]methanol
CID 165437035

Frequently Asked Questions

What is the IUPAC name of (3R)-4-[2-(6-fluoro-1H-indol-4-yl)-6-[1-(5-isocyano-3-pyridinyl)-3,5-dimethylpyrazol-4-yl]pyrimidin-4-yl]-3-methylmorpholine?
The IUPAC name of (3R)-4-[2-(6-fluoro-1H-indol-4-yl)-6-[1-(5-isocyano-3-pyridinyl)-3,5-dimethylpyrazol-4-yl]pyrimidin-4-yl]-3-methylmorpholine (CID 168831952) is (3R)-4-[2-(6-fluoro-1H-indol-4-yl)-6-[1-(5-isocyano-3-pyridinyl)-3,5-dimethylpyrazol-4-yl]pyrimidin-4-yl]-3-methylmorpholine.
What is the SMILES notation for (3R)-4-[2-(6-fluoro-1H-indol-4-yl)-6-[1-(5-isocyano-3-pyridinyl)-3,5-dimethylpyrazol-4-yl]pyrimidin-4-yl]-3-methylmorpholine?
The canonical SMILES for (3R)-4-[2-(6-fluoro-1H-indol-4-yl)-6-[1-(5-isocyano-3-pyridinyl)-3,5-dimethylpyrazol-4-yl]pyrimidin-4-yl]-3-methylmorpholine is [C-]#[N+]c1cncc(-n2nc(C)c(-c3cc(N4CCOC[C@H]4C)nc(-c4cc(F)cc5[nH]ccc45)n3)c2C)c1.
What is the InChIKey of (3R)-4-[2-(6-fluoro-1H-indol-4-yl)-6-[1-(5-isocyano-3-pyridinyl)-3,5-dimethylpyrazol-4-yl]pyrimidin-4-yl]-3-methylmorpholine?
The InChIKey is FSVYCWLSAWKMAB-MRXNPFEDSA-N. The full InChI is InChI=1S/C28H25FN8O/c1-16-15-38-8-7-36(16)26-12-25(33-28(34-26)23-9-19(29)10-24-22(23)5-6-32-24)27-17(2)35-37(18(27)3)21-11-20(30-4)13-31-14-21/h5-6,9-14,16,32H,7-8,15H2,1-3H3/t16-/m1/s1.
What are the key properties of (3R)-4-[2-(6-fluoro-1H-indol-4-yl)-6-[1-(5-isocyano-3-pyridinyl)-3,5-dimethylpyrazol-4-yl]pyrimidin-4-yl]-3-methylmorpholine?
(3R)-4-[2-(6-fluoro-1H-indol-4-yl)-6-[1-(5-isocyano-3-pyridinyl)-3,5-dimethylpyrazol-4-yl]pyrimidin-4-yl]-3-methylmorpholine has a molecular weight of 508.56 g/mol, XLogP of 5.40, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-4-[2-(6-fluoro-1H-indol-4-yl)-6-[1-(5-isocyano-3-pyridinyl)-3,5-dimethylpyrazol-4-yl]pyrimidin-4-yl]-3-methylmorpholine is sourced from PubChem (CID 168831952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).