1-[(3S,5S)-3-[[6-amino-5-(4-phenoxyphenyl)pyrimidin-4-yl]amino]-5-fluoropiperidin-1-yl]prop-2-en-1-one

C24H24FN5O2 — CID 71473853

IUPAC1-[(3S,5S)-3-[[6-amino-5-(4-phenoxyphenyl)pyrimidin-4-yl]amino]-5-fluoropiperidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1C[C@@H](F)C[C@H](Nc2ncnc(N)c2-c2ccc(Oc3ccccc3)cc2)C1
InChIInChI=1S/C24H24FN5O2/c1-2-21(31)30-13-17(25)12-18(14-30)29-24-22(23(26)27-15-28-24)16-8-10-20(11-9-16)32-19-6-4-3-5-7-19/h2-11,15,17-18H,1,12-14H2,(H3,26,27,28,29)/t17-,18-/m0/s1
InChIKeyVCTOWFAMVZVRDJ-ROUUACIJSA-N
MW433.49 g/mol
LogP4.05
Rot. Bonds6

About 1-[(3S,5S)-3-[[6-amino-5-(4-phenoxyphenyl)pyrimidin-4-yl]amino]-5-fluoropiperidin-1-yl]prop-2-en-1-one

1-[(3S,5S)-3-[[6-amino-5-(4-phenoxyphenyl)pyrimidin-4-yl]amino]-5-fluoropiperidin-1-yl]prop-2-en-1-one (PubChem CID 71473853) has the molecular formula C24H24FN5O2 and a molecular weight of 433.49 g/mol. Its IUPAC name is 1-[(3S,5S)-3-[[6-amino-5-(4-phenoxyphenyl)pyrimidin-4-yl]amino]-5-fluoropiperidin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[(3S,5S)-3-[[6-amino-5-(4-phenoxyphenyl)pyrimidin-4-yl]amino]-5-fluoropiperidin-1-yl]prop-2-en-1-one
PubChem CID71473853
Molecular FormulaC24H24FN5O2
Molecular Weight433.49 g/mol
Exact Mass433.19
IUPAC Name1-[(3S,5S)-3-[[6-amino-5-(4-phenoxyphenyl)pyrimidin-4-yl]amino]-5-fluoropiperidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1C[C@@H](F)C[C@H](Nc2ncnc(N)c2-c2ccc(Oc3ccccc3)cc2)C1
InChIInChI=1S/C24H24FN5O2/c1-2-21(31)30-13-17(25)12-18(14-30)29-24-22(23(26)27-15-28-24)16-8-10-20(11-9-16)32-19-6-4-3-5-7-19/h2-11,15,17-18H,1,12-14H2,(H3,26,27,28,29)/t17-,18-/m0/s1
InChIKeyVCTOWFAMVZVRDJ-ROUUACIJSA-N
XLogP4.05
TPSA93.37 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.49
LogP ≤ 54.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(3S,5S)-3-[[6-amino-5-(4-phenoxyphenyl)pyrimidin-4-yl]amino]-5-fluoropiperidin-1-yl]prop-2-en-1-one?
The IUPAC name of 1-[(3S,5S)-3-[[6-amino-5-(4-phenoxyphenyl)pyrimidin-4-yl]amino]-5-fluoropiperidin-1-yl]prop-2-en-1-one (CID 71473853) is 1-[(3S,5S)-3-[[6-amino-5-(4-phenoxyphenyl)pyrimidin-4-yl]amino]-5-fluoropiperidin-1-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[(3S,5S)-3-[[6-amino-5-(4-phenoxyphenyl)pyrimidin-4-yl]amino]-5-fluoropiperidin-1-yl]prop-2-en-1-one?
The canonical SMILES for 1-[(3S,5S)-3-[[6-amino-5-(4-phenoxyphenyl)pyrimidin-4-yl]amino]-5-fluoropiperidin-1-yl]prop-2-en-1-one is C=CC(=O)N1C[C@@H](F)C[C@H](Nc2ncnc(N)c2-c2ccc(Oc3ccccc3)cc2)C1.
What is the InChIKey of 1-[(3S,5S)-3-[[6-amino-5-(4-phenoxyphenyl)pyrimidin-4-yl]amino]-5-fluoropiperidin-1-yl]prop-2-en-1-one?
The InChIKey is VCTOWFAMVZVRDJ-ROUUACIJSA-N. The full InChI is InChI=1S/C24H24FN5O2/c1-2-21(31)30-13-17(25)12-18(14-30)29-24-22(23(26)27-15-28-24)16-8-10-20(11-9-16)32-19-6-4-3-5-7-19/h2-11,15,17-18H,1,12-14H2,(H3,26,27,28,29)/t17-,18-/m0/s1.
What are the key properties of 1-[(3S,5S)-3-[[6-amino-5-(4-phenoxyphenyl)pyrimidin-4-yl]amino]-5-fluoropiperidin-1-yl]prop-2-en-1-one?
1-[(3S,5S)-3-[[6-amino-5-(4-phenoxyphenyl)pyrimidin-4-yl]amino]-5-fluoropiperidin-1-yl]prop-2-en-1-one has a molecular weight of 433.49 g/mol, XLogP of 4.05, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S,5S)-3-[[6-amino-5-(4-phenoxyphenyl)pyrimidin-4-yl]amino]-5-fluoropiperidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 71473853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).