4-amino-6-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-N-(1-prop-2-enoylazetidin-3-yl)pyrimidine-5-carbothioamide

C23H22ClN7O2S — CID 170746671

IUPAC4-amino-6-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-N-(1-prop-2-enoylazetidin-3-yl)pyrimidine-5-carbothioamide
SMILESC=CC(=O)N1CC(NC(=S)c2c(N)ncnc2Nc2ccc(OCc3ccccn3)c(Cl)c2)C1
InChIInChI=1S/C23H22ClN7O2S/c1-2-19(32)31-10-16(11-31)30-23(34)20-21(25)27-13-28-22(20)29-14-6-7-18(17(24)9-14)33-12-15-5-3-4-8-26-15/h2-9,13,16H,1,10-12H2,(H,30,34)(H3,25,27,28,29)
InChIKeyCXSQGTPZRDRTBH-UHFFFAOYSA-N
MW496.00 g/mol
LogP3.09
Rot. Bonds8

About 4-amino-6-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-N-(1-prop-2-enoylazetidin-3-yl)pyrimidine-5-carbothioamide

4-amino-6-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-N-(1-prop-2-enoylazetidin-3-yl)pyrimidine-5-carbothioamide (PubChem CID 170746671) has the molecular formula C23H22ClN7O2S and a molecular weight of 496.00 g/mol. Its IUPAC name is 4-amino-6-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-N-(1-prop-2-enoylazetidin-3-yl)pyrimidine-5-carbothioamide.

Molecular Properties

Compound Name4-amino-6-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-N-(1-prop-2-enoylazetidin-3-yl)pyrimidine-5-carbothioamide
PubChem CID170746671
Molecular FormulaC23H22ClN7O2S
Molecular Weight496.00 g/mol
Exact Mass495.12
IUPAC Name4-amino-6-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-N-(1-prop-2-enoylazetidin-3-yl)pyrimidine-5-carbothioamide
SMILESC=CC(=O)N1CC(NC(=S)c2c(N)ncnc2Nc2ccc(OCc3ccccn3)c(Cl)c2)C1
InChIInChI=1S/C23H22ClN7O2S/c1-2-19(32)31-10-16(11-31)30-23(34)20-21(25)27-13-28-22(20)29-14-6-7-18(17(24)9-14)33-12-15-5-3-4-8-26-15/h2-9,13,16H,1,10-12H2,(H,30,34)(H3,25,27,28,29)
InChIKeyCXSQGTPZRDRTBH-UHFFFAOYSA-N
XLogP3.09
TPSA118.29 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.00
LogP ≤ 53.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

N-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]quinazolin-6-yl]-1-prop-2-enoylpyrrolidine-3-carboxamide
CID 67334878
N-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-7-methoxyquinazolin-6-yl]-1-prop-2-enoylpyrrolidine-3-carboxamide
CID 67336493
1-[6-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-2-azaspiro[3.4]octan-2-yl]prop-2-en-1-one
CID 170746822
1-[(5S)-3-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]prop-2-en-1-one
CID 170746980
(3S)-3-[6-amino-4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]quinazolin-7-yl]oxypyrrolidine-1-carboxylic acid
CID 146469908
(2S)-N-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]quinazolin-6-yl]-1-prop-2-enoylpyrrolidine-2-carboxamide
CID 44542371
methyl 4-amino-6-(3-chloro-4-phenylmethoxyanilino)pyrimidine-5-carboxylate
CID 25242463
(2S,4R)-N-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]quinazolin-6-yl]-4-methoxy-1-prop-2-enoylpyrrolidine-2-carboxamide
CID 67332457
N-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-7-methoxyquinazolin-6-yl]-1-prop-2-enoylazetidine-2-carboxamide
CID 67334118
(2S)-N-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-7-methoxyquinazolin-6-yl]-1-prop-2-enoyl-2,5-dihydropyrrole-2-carboxamide
CID 67334051
(2S)-N-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]quinazolin-6-yl]azetidine-2-carboxamide
CID 11518265
1-[4-[[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]quinazolin-5-yl]oxymethyl]piperidin-1-yl]-2-hydroxyethanone
CID 69024251

Frequently Asked Questions

What is the IUPAC name of 4-amino-6-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-N-(1-prop-2-enoylazetidin-3-yl)pyrimidine-5-carbothioamide?
The IUPAC name of 4-amino-6-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-N-(1-prop-2-enoylazetidin-3-yl)pyrimidine-5-carbothioamide (CID 170746671) is 4-amino-6-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-N-(1-prop-2-enoylazetidin-3-yl)pyrimidine-5-carbothioamide.
What is the SMILES notation for 4-amino-6-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-N-(1-prop-2-enoylazetidin-3-yl)pyrimidine-5-carbothioamide?
The canonical SMILES for 4-amino-6-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-N-(1-prop-2-enoylazetidin-3-yl)pyrimidine-5-carbothioamide is C=CC(=O)N1CC(NC(=S)c2c(N)ncnc2Nc2ccc(OCc3ccccn3)c(Cl)c2)C1.
What is the InChIKey of 4-amino-6-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-N-(1-prop-2-enoylazetidin-3-yl)pyrimidine-5-carbothioamide?
The InChIKey is CXSQGTPZRDRTBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22ClN7O2S/c1-2-19(32)31-10-16(11-31)30-23(34)20-21(25)27-13-28-22(20)29-14-6-7-18(17(24)9-14)33-12-15-5-3-4-8-26-15/h2-9,13,16H,1,10-12H2,(H,30,34)(H3,25,27,28,29).
What are the key properties of 4-amino-6-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-N-(1-prop-2-enoylazetidin-3-yl)pyrimidine-5-carbothioamide?
4-amino-6-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-N-(1-prop-2-enoylazetidin-3-yl)pyrimidine-5-carbothioamide has a molecular weight of 496.00 g/mol, XLogP of 3.09, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-6-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-N-(1-prop-2-enoylazetidin-3-yl)pyrimidine-5-carbothioamide is sourced from PubChem (CID 170746671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).