4-(8-ethyl-2-fluoro-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl)-N-(2-methoxy-4-methyl-5-nitrophenyl)pyrimidin-2-amine

C26H26FN5O3 — CID 139313541

IUPAC4-(8-ethyl-2-fluoro-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl)-N-(2-methoxy-4-methyl-5-nitrophenyl)pyrimidin-2-amine
SMILESCCC1CCn2c(c(-c3ccnc(Nc4cc([N+](=O)[O-])c(C)cc4OC)n3)c3cc(F)ccc32)C1
InChIInChI=1S/C26H26FN5O3/c1-4-16-8-10-31-21-6-5-17(27)13-18(21)25(23(31)12-16)19-7-9-28-26(29-19)30-20-14-22(32(33)34)15(2)11-24(20)35-3/h5-7,9,11,13-14,16H,4,8,10,12H2,1-3H3,(H,28,29,30)
InChIKeyRLNZRPAPRCTWCK-UHFFFAOYSA-N
MW475.52 g/mol
LogP6.18
Rot. Bonds6

About 4-(8-ethyl-2-fluoro-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl)-N-(2-methoxy-4-methyl-5-nitrophenyl)pyrimidin-2-amine

4-(8-ethyl-2-fluoro-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl)-N-(2-methoxy-4-methyl-5-nitrophenyl)pyrimidin-2-amine (PubChem CID 139313541) has the molecular formula C26H26FN5O3 and a molecular weight of 475.52 g/mol. Its IUPAC name is 4-(8-ethyl-2-fluoro-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl)-N-(2-methoxy-4-methyl-5-nitrophenyl)pyrimidin-2-amine.

Molecular Properties

Compound Name4-(8-ethyl-2-fluoro-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl)-N-(2-methoxy-4-methyl-5-nitrophenyl)pyrimidin-2-amine
PubChem CID139313541
Molecular FormulaC26H26FN5O3
Molecular Weight475.52 g/mol
Exact Mass475.20
IUPAC Name4-(8-ethyl-2-fluoro-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl)-N-(2-methoxy-4-methyl-5-nitrophenyl)pyrimidin-2-amine
SMILESCCC1CCn2c(c(-c3ccnc(Nc4cc([N+](=O)[O-])c(C)cc4OC)n3)c3cc(F)ccc32)C1
InChIInChI=1S/C26H26FN5O3/c1-4-16-8-10-31-21-6-5-17(27)13-18(21)25(23(31)12-16)19-7-9-28-26(29-19)30-20-14-22(32(33)34)15(2)11-24(20)35-3/h5-7,9,11,13-14,16H,4,8,10,12H2,1-3H3,(H,28,29,30)
InChIKeyRLNZRPAPRCTWCK-UHFFFAOYSA-N
XLogP6.18
TPSA95.11 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.52
LogP ≤ 56.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(8-ethyl-2-fluoro-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl)-N-(2-methoxy-4-methyl-5-nitrophenyl)pyrimidin-2-amine?
The IUPAC name of 4-(8-ethyl-2-fluoro-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl)-N-(2-methoxy-4-methyl-5-nitrophenyl)pyrimidin-2-amine (CID 139313541) is 4-(8-ethyl-2-fluoro-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl)-N-(2-methoxy-4-methyl-5-nitrophenyl)pyrimidin-2-amine.
What is the SMILES notation for 4-(8-ethyl-2-fluoro-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl)-N-(2-methoxy-4-methyl-5-nitrophenyl)pyrimidin-2-amine?
The canonical SMILES for 4-(8-ethyl-2-fluoro-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl)-N-(2-methoxy-4-methyl-5-nitrophenyl)pyrimidin-2-amine is CCC1CCn2c(c(-c3ccnc(Nc4cc([N+](=O)[O-])c(C)cc4OC)n3)c3cc(F)ccc32)C1.
What is the InChIKey of 4-(8-ethyl-2-fluoro-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl)-N-(2-methoxy-4-methyl-5-nitrophenyl)pyrimidin-2-amine?
The InChIKey is RLNZRPAPRCTWCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26FN5O3/c1-4-16-8-10-31-21-6-5-17(27)13-18(21)25(23(31)12-16)19-7-9-28-26(29-19)30-20-14-22(32(33)34)15(2)11-24(20)35-3/h5-7,9,11,13-14,16H,4,8,10,12H2,1-3H3,(H,28,29,30).
What are the key properties of 4-(8-ethyl-2-fluoro-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl)-N-(2-methoxy-4-methyl-5-nitrophenyl)pyrimidin-2-amine?
4-(8-ethyl-2-fluoro-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl)-N-(2-methoxy-4-methyl-5-nitrophenyl)pyrimidin-2-amine has a molecular weight of 475.52 g/mol, XLogP of 6.18, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(8-ethyl-2-fluoro-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl)-N-(2-methoxy-4-methyl-5-nitrophenyl)pyrimidin-2-amine is sourced from PubChem (CID 139313541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).