1-[(3S)-3-[[6-amino-5-[3-chloro-4-[(3-fluorophenyl)methoxy]benzenecarboximidoyl]pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one

C26H26ClFN6O2 — CID 130203319

IUPAC1-[(3S)-3-[[6-amino-5-[3-chloro-4-[(3-fluorophenyl)methoxy]benzenecarboximidoyl]pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one
SMILES[H]/N=C(\c1ccc(OCc2cccc(F)c2)c(Cl)c1)c1c(N)ncnc1N[C@H]1CCCN(C(=O)C=C)C1
InChIInChI=1S/C26H26ClFN6O2/c1-2-22(35)34-10-4-7-19(13-34)33-26-23(25(30)31-15-32-26)24(29)17-8-9-21(20(27)12-17)36-14-16-5-3-6-18(28)11-16/h2-3,5-6,8-9,11-12,15,19,29H,1,4,7,10,13-14H2,(H3,30,31,32,33)/b29-24+/t19-/m0/s1
InChIKeyMPBLMLALSJOPHQ-WKKOBIEJSA-N
MW508.99 g/mol
LogP4.44
Rot. Bonds8

About 1-[(3S)-3-[[6-amino-5-[3-chloro-4-[(3-fluorophenyl)methoxy]benzenecarboximidoyl]pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one

1-[(3S)-3-[[6-amino-5-[3-chloro-4-[(3-fluorophenyl)methoxy]benzenecarboximidoyl]pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one (PubChem CID 130203319) has the molecular formula C26H26ClFN6O2 and a molecular weight of 508.99 g/mol. Its IUPAC name is 1-[(3S)-3-[[6-amino-5-[3-chloro-4-[(3-fluorophenyl)methoxy]benzenecarboximidoyl]pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[(3S)-3-[[6-amino-5-[3-chloro-4-[(3-fluorophenyl)methoxy]benzenecarboximidoyl]pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one
PubChem CID130203319
Molecular FormulaC26H26ClFN6O2
Molecular Weight508.99 g/mol
Exact Mass508.18
IUPAC Name1-[(3S)-3-[[6-amino-5-[3-chloro-4-[(3-fluorophenyl)methoxy]benzenecarboximidoyl]pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one
SMILES[H]/N=C(\c1ccc(OCc2cccc(F)c2)c(Cl)c1)c1c(N)ncnc1N[C@H]1CCCN(C(=O)C=C)C1
InChIInChI=1S/C26H26ClFN6O2/c1-2-22(35)34-10-4-7-19(13-34)33-26-23(25(30)31-15-32-26)24(29)17-8-9-21(20(27)12-17)36-14-16-5-3-6-18(28)11-16/h2-3,5-6,8-9,11-12,15,19,29H,1,4,7,10,13-14H2,(H3,30,31,32,33)/b29-24+/t19-/m0/s1
InChIKeyMPBLMLALSJOPHQ-WKKOBIEJSA-N
XLogP4.44
TPSA117.22 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.99
LogP ≤ 54.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-3-[[6-amino-5-[3-chloro-4-[(3-fluorophenyl)methoxy]benzenecarboximidoyl]pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one?
The IUPAC name of 1-[(3S)-3-[[6-amino-5-[3-chloro-4-[(3-fluorophenyl)methoxy]benzenecarboximidoyl]pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one (CID 130203319) is 1-[(3S)-3-[[6-amino-5-[3-chloro-4-[(3-fluorophenyl)methoxy]benzenecarboximidoyl]pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[(3S)-3-[[6-amino-5-[3-chloro-4-[(3-fluorophenyl)methoxy]benzenecarboximidoyl]pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one?
The canonical SMILES for 1-[(3S)-3-[[6-amino-5-[3-chloro-4-[(3-fluorophenyl)methoxy]benzenecarboximidoyl]pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one is [H]/N=C(\c1ccc(OCc2cccc(F)c2)c(Cl)c1)c1c(N)ncnc1N[C@H]1CCCN(C(=O)C=C)C1.
What is the InChIKey of 1-[(3S)-3-[[6-amino-5-[3-chloro-4-[(3-fluorophenyl)methoxy]benzenecarboximidoyl]pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one?
The InChIKey is MPBLMLALSJOPHQ-WKKOBIEJSA-N. The full InChI is InChI=1S/C26H26ClFN6O2/c1-2-22(35)34-10-4-7-19(13-34)33-26-23(25(30)31-15-32-26)24(29)17-8-9-21(20(27)12-17)36-14-16-5-3-6-18(28)11-16/h2-3,5-6,8-9,11-12,15,19,29H,1,4,7,10,13-14H2,(H3,30,31,32,33)/b29-24+/t19-/m0/s1.
What are the key properties of 1-[(3S)-3-[[6-amino-5-[3-chloro-4-[(3-fluorophenyl)methoxy]benzenecarboximidoyl]pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one?
1-[(3S)-3-[[6-amino-5-[3-chloro-4-[(3-fluorophenyl)methoxy]benzenecarboximidoyl]pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one has a molecular weight of 508.99 g/mol, XLogP of 4.44, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S)-3-[[6-amino-5-[3-chloro-4-[(3-fluorophenyl)methoxy]benzenecarboximidoyl]pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 130203319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).