6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-yl-1H-indol-5-yl)pyrimidin-2-yl]amino]pyridine-3-carbaldehyde

C22H19F2N5O — CID 142300251

IUPAC6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-yl-1H-indol-5-yl)pyrimidin-2-yl]amino]pyridine-3-carbaldehyde
SMILESCc1[nH]c2c(F)cc(-c3nc(Nc4ccc(C=O)cn4)ncc3F)cc2c1C(C)C
InChIInChI=1S/C22H19F2N5O/c1-11(2)19-12(3)27-21-15(19)6-14(7-16(21)23)20-17(24)9-26-22(29-20)28-18-5-4-13(10-30)8-25-18/h4-11,27H,1-3H3,(H,25,26,28,29)
InChIKeyDNAKPKZXHJYZIO-UHFFFAOYSA-N
MW407.42 g/mol
LogP5.29
Rot. Bonds5

About 6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-yl-1H-indol-5-yl)pyrimidin-2-yl]amino]pyridine-3-carbaldehyde

6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-yl-1H-indol-5-yl)pyrimidin-2-yl]amino]pyridine-3-carbaldehyde (PubChem CID 142300251) has the molecular formula C22H19F2N5O and a molecular weight of 407.42 g/mol. Its IUPAC name is 6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-yl-1H-indol-5-yl)pyrimidin-2-yl]amino]pyridine-3-carbaldehyde.

Molecular Properties

Compound Name6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-yl-1H-indol-5-yl)pyrimidin-2-yl]amino]pyridine-3-carbaldehyde
PubChem CID142300251
Molecular FormulaC22H19F2N5O
Molecular Weight407.42 g/mol
Exact Mass407.16
IUPAC Name6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-yl-1H-indol-5-yl)pyrimidin-2-yl]amino]pyridine-3-carbaldehyde
SMILESCc1[nH]c2c(F)cc(-c3nc(Nc4ccc(C=O)cn4)ncc3F)cc2c1C(C)C
InChIInChI=1S/C22H19F2N5O/c1-11(2)19-12(3)27-21-15(19)6-14(7-16(21)23)20-17(24)9-26-22(29-20)28-18-5-4-13(10-30)8-25-18/h4-11,27H,1-3H3,(H,25,26,28,29)
InChIKeyDNAKPKZXHJYZIO-UHFFFAOYSA-N
XLogP5.29
TPSA83.56 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.42
LogP ≤ 55.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-yl-1H-indol-5-yl)pyrimidin-2-yl]amino]pyridine-3-carbaldehyde?
The IUPAC name of 6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-yl-1H-indol-5-yl)pyrimidin-2-yl]amino]pyridine-3-carbaldehyde (CID 142300251) is 6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-yl-1H-indol-5-yl)pyrimidin-2-yl]amino]pyridine-3-carbaldehyde.
What is the SMILES notation for 6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-yl-1H-indol-5-yl)pyrimidin-2-yl]amino]pyridine-3-carbaldehyde?
The canonical SMILES for 6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-yl-1H-indol-5-yl)pyrimidin-2-yl]amino]pyridine-3-carbaldehyde is Cc1[nH]c2c(F)cc(-c3nc(Nc4ccc(C=O)cn4)ncc3F)cc2c1C(C)C.
What is the InChIKey of 6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-yl-1H-indol-5-yl)pyrimidin-2-yl]amino]pyridine-3-carbaldehyde?
The InChIKey is DNAKPKZXHJYZIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19F2N5O/c1-11(2)19-12(3)27-21-15(19)6-14(7-16(21)23)20-17(24)9-26-22(29-20)28-18-5-4-13(10-30)8-25-18/h4-11,27H,1-3H3,(H,25,26,28,29).
What are the key properties of 6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-yl-1H-indol-5-yl)pyrimidin-2-yl]amino]pyridine-3-carbaldehyde?
6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-yl-1H-indol-5-yl)pyrimidin-2-yl]amino]pyridine-3-carbaldehyde has a molecular weight of 407.42 g/mol, XLogP of 5.29, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-yl-1H-indol-5-yl)pyrimidin-2-yl]amino]pyridine-3-carbaldehyde is sourced from PubChem (CID 142300251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).