1-[2-[[5-chloro-2-[(2-chloro-6-methoxy-4-pyridinyl)amino]pyrimidin-4-yl]amino]-5-methoxyphenyl]but-3-en-2-one

C21H19Cl2N5O3 — CID 149373300

IUPAC1-[2-[[5-chloro-2-[(2-chloro-6-methoxy-4-pyridinyl)amino]pyrimidin-4-yl]amino]-5-methoxyphenyl]but-3-en-2-one
SMILESC=CC(=O)Cc1cc(OC)ccc1Nc1nc(Nc2cc(Cl)nc(OC)c2)ncc1Cl
InChIInChI=1S/C21H19Cl2N5O3/c1-4-14(29)7-12-8-15(30-2)5-6-17(12)26-20-16(22)11-24-21(28-20)25-13-9-18(23)27-19(10-13)31-3/h4-6,8-11H,1,7H2,2-3H3,(H2,24,25,26,27,28)
InChIKeyYKFWQEFLNIZNBI-UHFFFAOYSA-N
MW460.32 g/mol
LogP4.98
Rot. Bonds9

About 1-[2-[[5-chloro-2-[(2-chloro-6-methoxy-4-pyridinyl)amino]pyrimidin-4-yl]amino]-5-methoxyphenyl]but-3-en-2-one

1-[2-[[5-chloro-2-[(2-chloro-6-methoxy-4-pyridinyl)amino]pyrimidin-4-yl]amino]-5-methoxyphenyl]but-3-en-2-one (PubChem CID 149373300) has the molecular formula C21H19Cl2N5O3 and a molecular weight of 460.32 g/mol. Its IUPAC name is 1-[2-[[5-chloro-2-[(2-chloro-6-methoxy-4-pyridinyl)amino]pyrimidin-4-yl]amino]-5-methoxyphenyl]but-3-en-2-one.

Molecular Properties

Compound Name1-[2-[[5-chloro-2-[(2-chloro-6-methoxy-4-pyridinyl)amino]pyrimidin-4-yl]amino]-5-methoxyphenyl]but-3-en-2-one
PubChem CID149373300
Molecular FormulaC21H19Cl2N5O3
Molecular Weight460.32 g/mol
Exact Mass459.09
IUPAC Name1-[2-[[5-chloro-2-[(2-chloro-6-methoxy-4-pyridinyl)amino]pyrimidin-4-yl]amino]-5-methoxyphenyl]but-3-en-2-one
SMILESC=CC(=O)Cc1cc(OC)ccc1Nc1nc(Nc2cc(Cl)nc(OC)c2)ncc1Cl
InChIInChI=1S/C21H19Cl2N5O3/c1-4-14(29)7-12-8-15(30-2)5-6-17(12)26-20-16(22)11-24-21(28-20)25-13-9-18(23)27-19(10-13)31-3/h4-6,8-11H,1,7H2,2-3H3,(H2,24,25,26,27,28)
InChIKeyYKFWQEFLNIZNBI-UHFFFAOYSA-N
XLogP4.98
TPSA98.26 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.32
LogP ≤ 54.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

Betrixaban
CID 10275777
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5-chloro-2-N-(2-methoxy-4-pyridinyl)-4-N-(2-methylphenyl)pyrimidine-2,4-diamine
CID 155665823
2-(4-chlorophenyl)-N-[1-[2-(4-methoxyanilino)pyrimidin-4-yl]piperidin-4-yl]propanamide
CID 44525961
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CID 134798732
2-[[5-Chloro-2-(4-methoxyanilino)pyrimidin-4-yl]amino]benzamide
CID 90667136
5-(2,4-dimethoxypyrimidin-5-yl)-N-(4-methoxy-2-methylphenyl)pyridin-2-amine
CID 172435812
2-(3-chlorophenyl)-N-[1-[4-(4-methoxyanilino)pyrimidin-2-yl]piperidin-4-yl]acetamide
CID 134797264
(2-Chlorophenyl)-[4-[4-(4-methoxyanilino)pyrimidin-2-yl]piperazin-1-yl]methanone
CID 134797555
2-chloro-N-[1-[4-(4-methoxyanilino)pyrimidin-2-yl]piperidin-4-yl]benzamide
CID 134798235
2-(3-Chlorophenyl)-1-[4-[4-(4-methoxyanilino)pyrimidin-2-yl]piperazin-1-yl]ethanone
CID 134798914
(4-Chlorophenyl)-[4-[4-(4-methoxyanilino)pyrimidin-2-yl]piperazin-1-yl]methanone
CID 134799345

Frequently Asked Questions

What is the IUPAC name of 1-[2-[[5-chloro-2-[(2-chloro-6-methoxy-4-pyridinyl)amino]pyrimidin-4-yl]amino]-5-methoxyphenyl]but-3-en-2-one?
The IUPAC name of 1-[2-[[5-chloro-2-[(2-chloro-6-methoxy-4-pyridinyl)amino]pyrimidin-4-yl]amino]-5-methoxyphenyl]but-3-en-2-one (CID 149373300) is 1-[2-[[5-chloro-2-[(2-chloro-6-methoxy-4-pyridinyl)amino]pyrimidin-4-yl]amino]-5-methoxyphenyl]but-3-en-2-one.
What is the SMILES notation for 1-[2-[[5-chloro-2-[(2-chloro-6-methoxy-4-pyridinyl)amino]pyrimidin-4-yl]amino]-5-methoxyphenyl]but-3-en-2-one?
The canonical SMILES for 1-[2-[[5-chloro-2-[(2-chloro-6-methoxy-4-pyridinyl)amino]pyrimidin-4-yl]amino]-5-methoxyphenyl]but-3-en-2-one is C=CC(=O)Cc1cc(OC)ccc1Nc1nc(Nc2cc(Cl)nc(OC)c2)ncc1Cl.
What is the InChIKey of 1-[2-[[5-chloro-2-[(2-chloro-6-methoxy-4-pyridinyl)amino]pyrimidin-4-yl]amino]-5-methoxyphenyl]but-3-en-2-one?
The InChIKey is YKFWQEFLNIZNBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19Cl2N5O3/c1-4-14(29)7-12-8-15(30-2)5-6-17(12)26-20-16(22)11-24-21(28-20)25-13-9-18(23)27-19(10-13)31-3/h4-6,8-11H,1,7H2,2-3H3,(H2,24,25,26,27,28).
What are the key properties of 1-[2-[[5-chloro-2-[(2-chloro-6-methoxy-4-pyridinyl)amino]pyrimidin-4-yl]amino]-5-methoxyphenyl]but-3-en-2-one?
1-[2-[[5-chloro-2-[(2-chloro-6-methoxy-4-pyridinyl)amino]pyrimidin-4-yl]amino]-5-methoxyphenyl]but-3-en-2-one has a molecular weight of 460.32 g/mol, XLogP of 4.98, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[[5-chloro-2-[(2-chloro-6-methoxy-4-pyridinyl)amino]pyrimidin-4-yl]amino]-5-methoxyphenyl]but-3-en-2-one is sourced from PubChem (CID 149373300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).