N-[1-[[4-[4-(6-amino-5-methoxy-3-pyridinyl)-2-(4-fluorophenyl)-1,3-oxazol-5-yl]pyrimidin-2-yl]amino]-1-iodopropan-2-yl]-2-methoxyacetamide

C25H25FIN7O4 — CID 66880052

IUPACN-[1-[[4-[4-(6-amino-5-methoxy-3-pyridinyl)-2-(4-fluorophenyl)-1,3-oxazol-5-yl]pyrimidin-2-yl]amino]-1-iodopropan-2-yl]-2-methoxyacetamide
SMILESCOCC(=O)NC(C)C(I)Nc1nccc(-c2oc(-c3ccc(F)cc3)nc2-c2cnc(N)c(OC)c2)n1
InChIInChI=1S/C25H25FIN7O4/c1-13(31-19(35)12-36-2)22(27)34-25-29-9-8-17(32-25)21-20(15-10-18(37-3)23(28)30-11-15)33-24(38-21)14-4-6-16(26)7-5-14/h4-11,13,22H,12H2,1-3H3,(H2,28,30)(H,31,35)(H,29,32,34)
InChIKeyDYKDEMPMHHUGLV-UHFFFAOYSA-N
MW633.42 g/mol
LogP3.91
Rot. Bonds10

About N-[1-[[4-[4-(6-amino-5-methoxy-3-pyridinyl)-2-(4-fluorophenyl)-1,3-oxazol-5-yl]pyrimidin-2-yl]amino]-1-iodopropan-2-yl]-2-methoxyacetamide

N-[1-[[4-[4-(6-amino-5-methoxy-3-pyridinyl)-2-(4-fluorophenyl)-1,3-oxazol-5-yl]pyrimidin-2-yl]amino]-1-iodopropan-2-yl]-2-methoxyacetamide (PubChem CID 66880052) has the molecular formula C25H25FIN7O4 and a molecular weight of 633.42 g/mol. Its IUPAC name is N-[1-[[4-[4-(6-amino-5-methoxy-3-pyridinyl)-2-(4-fluorophenyl)-1,3-oxazol-5-yl]pyrimidin-2-yl]amino]-1-iodopropan-2-yl]-2-methoxyacetamide.

Molecular Properties

Compound NameN-[1-[[4-[4-(6-amino-5-methoxy-3-pyridinyl)-2-(4-fluorophenyl)-1,3-oxazol-5-yl]pyrimidin-2-yl]amino]-1-iodopropan-2-yl]-2-methoxyacetamide
PubChem CID66880052
Molecular FormulaC25H25FIN7O4
Molecular Weight633.42 g/mol
Exact Mass633.10
IUPAC NameN-[1-[[4-[4-(6-amino-5-methoxy-3-pyridinyl)-2-(4-fluorophenyl)-1,3-oxazol-5-yl]pyrimidin-2-yl]amino]-1-iodopropan-2-yl]-2-methoxyacetamide
SMILESCOCC(=O)NC(C)C(I)Nc1nccc(-c2oc(-c3ccc(F)cc3)nc2-c2cnc(N)c(OC)c2)n1
InChIInChI=1S/C25H25FIN7O4/c1-13(31-19(35)12-36-2)22(27)34-25-29-9-8-17(32-25)21-20(15-10-18(37-3)23(28)30-11-15)33-24(38-21)14-4-6-16(26)7-5-14/h4-11,13,22H,12H2,1-3H3,(H2,28,30)(H,31,35)(H,29,32,34)
InChIKeyDYKDEMPMHHUGLV-UHFFFAOYSA-N
XLogP3.91
TPSA150.31 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500633.42
LogP ≤ 53.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[1-[[4-[4-(6-amino-5-methoxy-3-pyridinyl)-2-(4-fluorophenyl)-1,3-oxazol-5-yl]pyrimidin-2-yl]amino]-1-iodopropan-2-yl]-2-methoxyacetamide?
The IUPAC name of N-[1-[[4-[4-(6-amino-5-methoxy-3-pyridinyl)-2-(4-fluorophenyl)-1,3-oxazol-5-yl]pyrimidin-2-yl]amino]-1-iodopropan-2-yl]-2-methoxyacetamide (CID 66880052) is N-[1-[[4-[4-(6-amino-5-methoxy-3-pyridinyl)-2-(4-fluorophenyl)-1,3-oxazol-5-yl]pyrimidin-2-yl]amino]-1-iodopropan-2-yl]-2-methoxyacetamide.
What is the SMILES notation for N-[1-[[4-[4-(6-amino-5-methoxy-3-pyridinyl)-2-(4-fluorophenyl)-1,3-oxazol-5-yl]pyrimidin-2-yl]amino]-1-iodopropan-2-yl]-2-methoxyacetamide?
The canonical SMILES for N-[1-[[4-[4-(6-amino-5-methoxy-3-pyridinyl)-2-(4-fluorophenyl)-1,3-oxazol-5-yl]pyrimidin-2-yl]amino]-1-iodopropan-2-yl]-2-methoxyacetamide is COCC(=O)NC(C)C(I)Nc1nccc(-c2oc(-c3ccc(F)cc3)nc2-c2cnc(N)c(OC)c2)n1.
What is the InChIKey of N-[1-[[4-[4-(6-amino-5-methoxy-3-pyridinyl)-2-(4-fluorophenyl)-1,3-oxazol-5-yl]pyrimidin-2-yl]amino]-1-iodopropan-2-yl]-2-methoxyacetamide?
The InChIKey is DYKDEMPMHHUGLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25FIN7O4/c1-13(31-19(35)12-36-2)22(27)34-25-29-9-8-17(32-25)21-20(15-10-18(37-3)23(28)30-11-15)33-24(38-21)14-4-6-16(26)7-5-14/h4-11,13,22H,12H2,1-3H3,(H2,28,30)(H,31,35)(H,29,32,34).
What are the key properties of N-[1-[[4-[4-(6-amino-5-methoxy-3-pyridinyl)-2-(4-fluorophenyl)-1,3-oxazol-5-yl]pyrimidin-2-yl]amino]-1-iodopropan-2-yl]-2-methoxyacetamide?
N-[1-[[4-[4-(6-amino-5-methoxy-3-pyridinyl)-2-(4-fluorophenyl)-1,3-oxazol-5-yl]pyrimidin-2-yl]amino]-1-iodopropan-2-yl]-2-methoxyacetamide has a molecular weight of 633.42 g/mol, XLogP of 3.91, 10 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[[4-[4-(6-amino-5-methoxy-3-pyridinyl)-2-(4-fluorophenyl)-1,3-oxazol-5-yl]pyrimidin-2-yl]amino]-1-iodopropan-2-yl]-2-methoxyacetamide is sourced from PubChem (CID 66880052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).