2-chloro-N-[4-[4-[(Z)-[(Z)-1,3-diaminobut-2-enylidene]amino]-6-[(3S)-3-fluoropyrrolidin-1-yl]pyrimidin-2-yl]sulfanylphenyl]benzamide

C25H25ClFN7OS — CID 59352869

IUPAC2-chloro-N-[4-[4-[(Z)-[(Z)-1,3-diaminobut-2-enylidene]amino]-6-[(3S)-3-fluoropyrrolidin-1-yl]pyrimidin-2-yl]sulfanylphenyl]benzamide
SMILESC/C(N)=C/C(N)=N/c1cc(N2CC[C@H](F)C2)nc(Sc2ccc(NC(=O)c3ccccc3Cl)cc2)n1
InChIInChI=1S/C25H25ClFN7OS/c1-15(28)12-21(29)31-22-13-23(34-11-10-16(27)14-34)33-25(32-22)36-18-8-6-17(7-9-18)30-24(35)19-4-2-3-5-20(19)26/h2-9,12-13,16H,10-11,14,28H2,1H3,(H,30,35)(H2,29,31,32,33)/b15-12-/t16-/m0/s1
InChIKeyAFYCITYNZPNPMA-IRVMHKCDSA-N
MW526.04 g/mol
LogP4.93
Rot. Bonds7

About 2-chloro-N-[4-[4-[(Z)-[(Z)-1,3-diaminobut-2-enylidene]amino]-6-[(3S)-3-fluoropyrrolidin-1-yl]pyrimidin-2-yl]sulfanylphenyl]benzamide

2-chloro-N-[4-[4-[(Z)-[(Z)-1,3-diaminobut-2-enylidene]amino]-6-[(3S)-3-fluoropyrrolidin-1-yl]pyrimidin-2-yl]sulfanylphenyl]benzamide (PubChem CID 59352869) has the molecular formula C25H25ClFN7OS and a molecular weight of 526.04 g/mol. Its IUPAC name is 2-chloro-N-[4-[4-[(Z)-[(Z)-1,3-diaminobut-2-enylidene]amino]-6-[(3S)-3-fluoropyrrolidin-1-yl]pyrimidin-2-yl]sulfanylphenyl]benzamide.

Molecular Properties

Compound Name2-chloro-N-[4-[4-[(Z)-[(Z)-1,3-diaminobut-2-enylidene]amino]-6-[(3S)-3-fluoropyrrolidin-1-yl]pyrimidin-2-yl]sulfanylphenyl]benzamide
PubChem CID59352869
Molecular FormulaC25H25ClFN7OS
Molecular Weight526.04 g/mol
Exact Mass525.15
IUPAC Name2-chloro-N-[4-[4-[(Z)-[(Z)-1,3-diaminobut-2-enylidene]amino]-6-[(3S)-3-fluoropyrrolidin-1-yl]pyrimidin-2-yl]sulfanylphenyl]benzamide
SMILESC/C(N)=C/C(N)=N/c1cc(N2CC[C@H](F)C2)nc(Sc2ccc(NC(=O)c3ccccc3Cl)cc2)n1
InChIInChI=1S/C25H25ClFN7OS/c1-15(28)12-21(29)31-22-13-23(34-11-10-16(27)14-34)33-25(32-22)36-18-8-6-17(7-9-18)30-24(35)19-4-2-3-5-20(19)26/h2-9,12-13,16H,10-11,14,28H2,1H3,(H,30,35)(H2,29,31,32,33)/b15-12-/t16-/m0/s1
InChIKeyAFYCITYNZPNPMA-IRVMHKCDSA-N
XLogP4.93
TPSA122.52 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.04
LogP ≤ 54.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[4-[4-[(Z)-[(Z)-1,3-diaminobut-2-enylidene]amino]-6-[(3S)-3-fluoropyrrolidin-1-yl]pyrimidin-2-yl]sulfanylphenyl]benzamide?
The IUPAC name of 2-chloro-N-[4-[4-[(Z)-[(Z)-1,3-diaminobut-2-enylidene]amino]-6-[(3S)-3-fluoropyrrolidin-1-yl]pyrimidin-2-yl]sulfanylphenyl]benzamide (CID 59352869) is 2-chloro-N-[4-[4-[(Z)-[(Z)-1,3-diaminobut-2-enylidene]amino]-6-[(3S)-3-fluoropyrrolidin-1-yl]pyrimidin-2-yl]sulfanylphenyl]benzamide.
What is the SMILES notation for 2-chloro-N-[4-[4-[(Z)-[(Z)-1,3-diaminobut-2-enylidene]amino]-6-[(3S)-3-fluoropyrrolidin-1-yl]pyrimidin-2-yl]sulfanylphenyl]benzamide?
The canonical SMILES for 2-chloro-N-[4-[4-[(Z)-[(Z)-1,3-diaminobut-2-enylidene]amino]-6-[(3S)-3-fluoropyrrolidin-1-yl]pyrimidin-2-yl]sulfanylphenyl]benzamide is C/C(N)=C/C(N)=N/c1cc(N2CC[C@H](F)C2)nc(Sc2ccc(NC(=O)c3ccccc3Cl)cc2)n1.
What is the InChIKey of 2-chloro-N-[4-[4-[(Z)-[(Z)-1,3-diaminobut-2-enylidene]amino]-6-[(3S)-3-fluoropyrrolidin-1-yl]pyrimidin-2-yl]sulfanylphenyl]benzamide?
The InChIKey is AFYCITYNZPNPMA-IRVMHKCDSA-N. The full InChI is InChI=1S/C25H25ClFN7OS/c1-15(28)12-21(29)31-22-13-23(34-11-10-16(27)14-34)33-25(32-22)36-18-8-6-17(7-9-18)30-24(35)19-4-2-3-5-20(19)26/h2-9,12-13,16H,10-11,14,28H2,1H3,(H,30,35)(H2,29,31,32,33)/b15-12-/t16-/m0/s1.
What are the key properties of 2-chloro-N-[4-[4-[(Z)-[(Z)-1,3-diaminobut-2-enylidene]amino]-6-[(3S)-3-fluoropyrrolidin-1-yl]pyrimidin-2-yl]sulfanylphenyl]benzamide?
2-chloro-N-[4-[4-[(Z)-[(Z)-1,3-diaminobut-2-enylidene]amino]-6-[(3S)-3-fluoropyrrolidin-1-yl]pyrimidin-2-yl]sulfanylphenyl]benzamide has a molecular weight of 526.04 g/mol, XLogP of 4.93, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[4-[4-[(Z)-[(Z)-1,3-diaminobut-2-enylidene]amino]-6-[(3S)-3-fluoropyrrolidin-1-yl]pyrimidin-2-yl]sulfanylphenyl]benzamide is sourced from PubChem (CID 59352869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).