5-amino-2-(2,6-difluorophenyl)-N-[4-[(5S,7S)-7-hydroxy-8-methylidene-4-oxaspiro[2.5]octan-5-yl]-3-pyridinyl]pyrimidine-4-carboxamide

C24H21F2N5O3 — CID 56599947

IUPAC5-amino-2-(2,6-difluorophenyl)-N-[4-[(5S,7S)-7-hydroxy-8-methylidene-4-oxaspiro[2.5]octan-5-yl]-3-pyridinyl]pyrimidine-4-carboxamide
SMILESC=C1[C@@H](O)C[C@@H](c2ccncc2NC(=O)c2nc(-c3c(F)cccc3F)ncc2N)OC12CC2
InChIInChI=1S/C24H21F2N5O3/c1-12-18(32)9-19(34-24(12)6-7-24)13-5-8-28-11-17(13)30-23(33)21-16(27)10-29-22(31-21)20-14(25)3-2-4-15(20)26/h2-5,8,10-11,18-19,32H,1,6-7,9,27H2,(H,30,33)/t18-,19-/m0/s1
InChIKeyPUXJYXAJSLNREO-OALUTQOASA-N
MW465.46 g/mol
LogP3.56
Rot. Bonds4

About 5-amino-2-(2,6-difluorophenyl)-N-[4-[(5S,7S)-7-hydroxy-8-methylidene-4-oxaspiro[2.5]octan-5-yl]-3-pyridinyl]pyrimidine-4-carboxamide

5-amino-2-(2,6-difluorophenyl)-N-[4-[(5S,7S)-7-hydroxy-8-methylidene-4-oxaspiro[2.5]octan-5-yl]-3-pyridinyl]pyrimidine-4-carboxamide (PubChem CID 56599947) has the molecular formula C24H21F2N5O3 and a molecular weight of 465.46 g/mol. Its IUPAC name is 5-amino-2-(2,6-difluorophenyl)-N-[4-[(5S,7S)-7-hydroxy-8-methylidene-4-oxaspiro[2.5]octan-5-yl]-3-pyridinyl]pyrimidine-4-carboxamide.

Molecular Properties

Compound Name5-amino-2-(2,6-difluorophenyl)-N-[4-[(5S,7S)-7-hydroxy-8-methylidene-4-oxaspiro[2.5]octan-5-yl]-3-pyridinyl]pyrimidine-4-carboxamide
PubChem CID56599947
Molecular FormulaC24H21F2N5O3
Molecular Weight465.46 g/mol
Exact Mass465.16
IUPAC Name5-amino-2-(2,6-difluorophenyl)-N-[4-[(5S,7S)-7-hydroxy-8-methylidene-4-oxaspiro[2.5]octan-5-yl]-3-pyridinyl]pyrimidine-4-carboxamide
SMILESC=C1[C@@H](O)C[C@@H](c2ccncc2NC(=O)c2nc(-c3c(F)cccc3F)ncc2N)OC12CC2
InChIInChI=1S/C24H21F2N5O3/c1-12-18(32)9-19(34-24(12)6-7-24)13-5-8-28-11-17(13)30-23(33)21-16(27)10-29-22(31-21)20-14(25)3-2-4-15(20)26/h2-5,8,10-11,18-19,32H,1,6-7,9,27H2,(H,30,33)/t18-,19-/m0/s1
InChIKeyPUXJYXAJSLNREO-OALUTQOASA-N
XLogP3.56
TPSA123.25 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.46
LogP ≤ 53.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-amino-2-(2,6-difluorophenyl)-N-[4-[(5S,7S)-7-hydroxy-8-methylidene-4-oxaspiro[2.5]octan-5-yl]-3-pyridinyl]pyrimidine-4-carboxamide?
The IUPAC name of 5-amino-2-(2,6-difluorophenyl)-N-[4-[(5S,7S)-7-hydroxy-8-methylidene-4-oxaspiro[2.5]octan-5-yl]-3-pyridinyl]pyrimidine-4-carboxamide (CID 56599947) is 5-amino-2-(2,6-difluorophenyl)-N-[4-[(5S,7S)-7-hydroxy-8-methylidene-4-oxaspiro[2.5]octan-5-yl]-3-pyridinyl]pyrimidine-4-carboxamide.
What is the SMILES notation for 5-amino-2-(2,6-difluorophenyl)-N-[4-[(5S,7S)-7-hydroxy-8-methylidene-4-oxaspiro[2.5]octan-5-yl]-3-pyridinyl]pyrimidine-4-carboxamide?
The canonical SMILES for 5-amino-2-(2,6-difluorophenyl)-N-[4-[(5S,7S)-7-hydroxy-8-methylidene-4-oxaspiro[2.5]octan-5-yl]-3-pyridinyl]pyrimidine-4-carboxamide is C=C1[C@@H](O)C[C@@H](c2ccncc2NC(=O)c2nc(-c3c(F)cccc3F)ncc2N)OC12CC2.
What is the InChIKey of 5-amino-2-(2,6-difluorophenyl)-N-[4-[(5S,7S)-7-hydroxy-8-methylidene-4-oxaspiro[2.5]octan-5-yl]-3-pyridinyl]pyrimidine-4-carboxamide?
The InChIKey is PUXJYXAJSLNREO-OALUTQOASA-N. The full InChI is InChI=1S/C24H21F2N5O3/c1-12-18(32)9-19(34-24(12)6-7-24)13-5-8-28-11-17(13)30-23(33)21-16(27)10-29-22(31-21)20-14(25)3-2-4-15(20)26/h2-5,8,10-11,18-19,32H,1,6-7,9,27H2,(H,30,33)/t18-,19-/m0/s1.
What are the key properties of 5-amino-2-(2,6-difluorophenyl)-N-[4-[(5S,7S)-7-hydroxy-8-methylidene-4-oxaspiro[2.5]octan-5-yl]-3-pyridinyl]pyrimidine-4-carboxamide?
5-amino-2-(2,6-difluorophenyl)-N-[4-[(5S,7S)-7-hydroxy-8-methylidene-4-oxaspiro[2.5]octan-5-yl]-3-pyridinyl]pyrimidine-4-carboxamide has a molecular weight of 465.46 g/mol, XLogP of 3.56, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-2-(2,6-difluorophenyl)-N-[4-[(5S,7S)-7-hydroxy-8-methylidene-4-oxaspiro[2.5]octan-5-yl]-3-pyridinyl]pyrimidine-4-carboxamide is sourced from PubChem (CID 56599947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).