(E)-[3-[[4-(4-chloro-3-methoxyanilino)-5-fluoropyrimidin-2-yl]amino]cyclohexa-2,4-dien-1-ylidene]methanesulfonamide

C18H17ClFN5O3S — CID 25065536

IUPAC(E)-[3-[[4-(4-chloro-3-methoxyanilino)-5-fluoropyrimidin-2-yl]amino]cyclohexa-2,4-dien-1-ylidene]methanesulfonamide
SMILESCOc1cc(Nc2nc(NC3=C/C(=C/S(N)(=O)=O)CC=C3)ncc2F)ccc1Cl
InChIInChI=1S/C18H17ClFN5O3S/c1-28-16-8-13(5-6-14(16)19)23-17-15(20)9-22-18(25-17)24-12-4-2-3-11(7-12)10-29(21,26)27/h2,4-10H,3H2,1H3,(H2,21,26,27)(H2,22,23,24,25)/b11-10+
InChIKeyREGJYZHHJKKQBT-ZHACJKMWSA-N
MW437.88 g/mol
LogP3.45
Rot. Bonds6

About (E)-[3-[[4-(4-chloro-3-methoxyanilino)-5-fluoropyrimidin-2-yl]amino]cyclohexa-2,4-dien-1-ylidene]methanesulfonamide

(E)-[3-[[4-(4-chloro-3-methoxyanilino)-5-fluoropyrimidin-2-yl]amino]cyclohexa-2,4-dien-1-ylidene]methanesulfonamide (PubChem CID 25065536) has the molecular formula C18H17ClFN5O3S and a molecular weight of 437.88 g/mol. Its IUPAC name is (E)-[3-[[4-(4-chloro-3-methoxyanilino)-5-fluoropyrimidin-2-yl]amino]cyclohexa-2,4-dien-1-ylidene]methanesulfonamide.

Molecular Properties

Compound Name(E)-[3-[[4-(4-chloro-3-methoxyanilino)-5-fluoropyrimidin-2-yl]amino]cyclohexa-2,4-dien-1-ylidene]methanesulfonamide
PubChem CID25065536
Molecular FormulaC18H17ClFN5O3S
Molecular Weight437.88 g/mol
Exact Mass437.07
IUPAC Name(E)-[3-[[4-(4-chloro-3-methoxyanilino)-5-fluoropyrimidin-2-yl]amino]cyclohexa-2,4-dien-1-ylidene]methanesulfonamide
SMILESCOc1cc(Nc2nc(NC3=C/C(=C/S(N)(=O)=O)CC=C3)ncc2F)ccc1Cl
InChIInChI=1S/C18H17ClFN5O3S/c1-28-16-8-13(5-6-14(16)19)23-17-15(20)9-22-18(25-17)24-12-4-2-3-11(7-12)10-29(21,26)27/h2,4-10H,3H2,1H3,(H2,21,26,27)(H2,22,23,24,25)/b11-10+
InChIKeyREGJYZHHJKKQBT-ZHACJKMWSA-N
XLogP3.45
TPSA119.23 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.88
LogP ≤ 53.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (E)-[3-[[4-(4-chloro-3-methoxyanilino)-5-fluoropyrimidin-2-yl]amino]cyclohexa-2,4-dien-1-ylidene]methanesulfonamide?
The IUPAC name of (E)-[3-[[4-(4-chloro-3-methoxyanilino)-5-fluoropyrimidin-2-yl]amino]cyclohexa-2,4-dien-1-ylidene]methanesulfonamide (CID 25065536) is (E)-[3-[[4-(4-chloro-3-methoxyanilino)-5-fluoropyrimidin-2-yl]amino]cyclohexa-2,4-dien-1-ylidene]methanesulfonamide.
What is the SMILES notation for (E)-[3-[[4-(4-chloro-3-methoxyanilino)-5-fluoropyrimidin-2-yl]amino]cyclohexa-2,4-dien-1-ylidene]methanesulfonamide?
The canonical SMILES for (E)-[3-[[4-(4-chloro-3-methoxyanilino)-5-fluoropyrimidin-2-yl]amino]cyclohexa-2,4-dien-1-ylidene]methanesulfonamide is COc1cc(Nc2nc(NC3=C/C(=C/S(N)(=O)=O)CC=C3)ncc2F)ccc1Cl.
What is the InChIKey of (E)-[3-[[4-(4-chloro-3-methoxyanilino)-5-fluoropyrimidin-2-yl]amino]cyclohexa-2,4-dien-1-ylidene]methanesulfonamide?
The InChIKey is REGJYZHHJKKQBT-ZHACJKMWSA-N. The full InChI is InChI=1S/C18H17ClFN5O3S/c1-28-16-8-13(5-6-14(16)19)23-17-15(20)9-22-18(25-17)24-12-4-2-3-11(7-12)10-29(21,26)27/h2,4-10H,3H2,1H3,(H2,21,26,27)(H2,22,23,24,25)/b11-10+.
What are the key properties of (E)-[3-[[4-(4-chloro-3-methoxyanilino)-5-fluoropyrimidin-2-yl]amino]cyclohexa-2,4-dien-1-ylidene]methanesulfonamide?
(E)-[3-[[4-(4-chloro-3-methoxyanilino)-5-fluoropyrimidin-2-yl]amino]cyclohexa-2,4-dien-1-ylidene]methanesulfonamide has a molecular weight of 437.88 g/mol, XLogP of 3.45, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-[3-[[4-(4-chloro-3-methoxyanilino)-5-fluoropyrimidin-2-yl]amino]cyclohexa-2,4-dien-1-ylidene]methanesulfonamide is sourced from PubChem (CID 25065536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).