cis-(1R,3S)-3-[[4-[2-[[(E)-but-2-enoyl]amino]-4-fluoroanilino]-5-chloropyrimidin-2-yl]amino]cyclohexane-1-carboxamide

C21H24ClFN6O2 — CID 90331174

IUPACcis-(1R,3S)-3-[[4-[2-[[(E)-but-2-enoyl]amino]-4-fluoroanilino]-5-chloropyrimidin-2-yl]amino]cyclohexane-1-carboxamide
SMILESC/C=C/C(=O)Nc1cc(F)ccc1Nc1nc(N[C@H]2CCC[C@@H](C(N)=O)C2)ncc1Cl
InChIInChI=1S/C21H24ClFN6O2/c1-2-4-18(30)27-17-10-13(23)7-8-16(17)28-20-15(22)11-25-21(29-20)26-14-6-3-5-12(9-14)19(24)31/h2,4,7-8,10-12,14H,3,5-6,9H2,1H3,(H2,24,31)(H,27,30)(H2,25,26,28,29)/b4-2+/t12-,14+/m1/s1
InChIKeyGALCBZMCWCNCRR-LDVDSAPTSA-N
MW446.91 g/mol
LogP3.98
Rot. Bonds7

About cis-(1R,3S)-3-[[4-[2-[[(E)-but-2-enoyl]amino]-4-fluoroanilino]-5-chloropyrimidin-2-yl]amino]cyclohexane-1-carboxamide

cis-(1R,3S)-3-[[4-[2-[[(E)-but-2-enoyl]amino]-4-fluoroanilino]-5-chloropyrimidin-2-yl]amino]cyclohexane-1-carboxamide (PubChem CID 90331174) has the molecular formula C21H24ClFN6O2 and a molecular weight of 446.91 g/mol. Its IUPAC name is cis-(1R,3S)-3-[[4-[2-[[(E)-but-2-enoyl]amino]-4-fluoroanilino]-5-chloropyrimidin-2-yl]amino]cyclohexane-1-carboxamide.

Molecular Properties

Compound Namecis-(1R,3S)-3-[[4-[2-[[(E)-but-2-enoyl]amino]-4-fluoroanilino]-5-chloropyrimidin-2-yl]amino]cyclohexane-1-carboxamide
PubChem CID90331174
Molecular FormulaC21H24ClFN6O2
Molecular Weight446.91 g/mol
Exact Mass446.16
IUPAC Namecis-(1R,3S)-3-[[4-[2-[[(E)-but-2-enoyl]amino]-4-fluoroanilino]-5-chloropyrimidin-2-yl]amino]cyclohexane-1-carboxamide
SMILESC/C=C/C(=O)Nc1cc(F)ccc1Nc1nc(N[C@H]2CCC[C@@H](C(N)=O)C2)ncc1Cl
InChIInChI=1S/C21H24ClFN6O2/c1-2-4-18(30)27-17-10-13(23)7-8-16(17)28-20-15(22)11-25-21(29-20)26-14-6-3-5-12(9-14)19(24)31/h2,4,7-8,10-12,14H,3,5-6,9H2,1H3,(H2,24,31)(H,27,30)(H2,25,26,28,29)/b4-2+/t12-,14+/m1/s1
InChIKeyGALCBZMCWCNCRR-LDVDSAPTSA-N
XLogP3.98
TPSA122.03 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.91
LogP ≤ 53.98
H-Bond Donors ≤ 54
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 cis-(1R,3S)-3-[[4-[2-[[(E)-but-2-enoyl]amino]-4-fluoroanilino]-5-chloropyrimidin-2-yl]amino]cyclohexane-1-carboxamide?
The IUPAC name of cis-(1R,3S)-3-[[4-[2-[[(E)-but-2-enoyl]amino]-4-fluoroanilino]-5-chloropyrimidin-2-yl]amino]cyclohexane-1-carboxamide (CID 90331174) is cis-(1R,3S)-3-[[4-[2-[[(E)-but-2-enoyl]amino]-4-fluoroanilino]-5-chloropyrimidin-2-yl]amino]cyclohexane-1-carboxamide.
What is the SMILES notation for cis-(1R,3S)-3-[[4-[2-[[(E)-but-2-enoyl]amino]-4-fluoroanilino]-5-chloropyrimidin-2-yl]amino]cyclohexane-1-carboxamide?
The canonical SMILES for cis-(1R,3S)-3-[[4-[2-[[(E)-but-2-enoyl]amino]-4-fluoroanilino]-5-chloropyrimidin-2-yl]amino]cyclohexane-1-carboxamide is C/C=C/C(=O)Nc1cc(F)ccc1Nc1nc(N[C@H]2CCC[C@@H](C(N)=O)C2)ncc1Cl.
What is the InChIKey of cis-(1R,3S)-3-[[4-[2-[[(E)-but-2-enoyl]amino]-4-fluoroanilino]-5-chloropyrimidin-2-yl]amino]cyclohexane-1-carboxamide?
The InChIKey is GALCBZMCWCNCRR-LDVDSAPTSA-N. The full InChI is InChI=1S/C21H24ClFN6O2/c1-2-4-18(30)27-17-10-13(23)7-8-16(17)28-20-15(22)11-25-21(29-20)26-14-6-3-5-12(9-14)19(24)31/h2,4,7-8,10-12,14H,3,5-6,9H2,1H3,(H2,24,31)(H,27,30)(H2,25,26,28,29)/b4-2+/t12-,14+/m1/s1.
What are the key properties of cis-(1R,3S)-3-[[4-[2-[[(E)-but-2-enoyl]amino]-4-fluoroanilino]-5-chloropyrimidin-2-yl]amino]cyclohexane-1-carboxamide?
cis-(1R,3S)-3-[[4-[2-[[(E)-but-2-enoyl]amino]-4-fluoroanilino]-5-chloropyrimidin-2-yl]amino]cyclohexane-1-carboxamide has a molecular weight of 446.91 g/mol, XLogP of 3.98, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1R,3S)-3-[[4-[2-[[(E)-but-2-enoyl]amino]-4-fluoroanilino]-5-chloropyrimidin-2-yl]amino]cyclohexane-1-carboxamide is sourced from PubChem (CID 90331174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).