5-chloro-4-[[5-chloro-4-(methylamino)pyrimidin-2-yl]amino]-2-methoxy-N-(1-methylpiperidin-4-yl)benzamide

C19H24Cl2N6O2 — CID 54755909

IUPAC5-chloro-4-[[5-chloro-4-(methylamino)pyrimidin-2-yl]amino]-2-methoxy-N-(1-methylpiperidin-4-yl)benzamide
SMILESCNc1nc(Nc2cc(OC)c(C(=O)NC3CCN(C)CC3)cc2Cl)ncc1Cl
InChIInChI=1S/C19H24Cl2N6O2/c1-22-17-14(21)10-23-19(26-17)25-15-9-16(29-3)12(8-13(15)20)18(28)24-11-4-6-27(2)7-5-11/h8-11H,4-7H2,1-3H3,(H,24,28)(H2,22,23,25,26)
InChIKeyWEDOXXMUSWVXBX-UHFFFAOYSA-N
MW439.35 g/mol
LogP3.40
Rot. Bonds6

About 5-chloro-4-[[5-chloro-4-(methylamino)pyrimidin-2-yl]amino]-2-methoxy-N-(1-methylpiperidin-4-yl)benzamide

5-chloro-4-[[5-chloro-4-(methylamino)pyrimidin-2-yl]amino]-2-methoxy-N-(1-methylpiperidin-4-yl)benzamide (PubChem CID 54755909) has the molecular formula C19H24Cl2N6O2 and a molecular weight of 439.35 g/mol. Its IUPAC name is 5-chloro-4-[[5-chloro-4-(methylamino)pyrimidin-2-yl]amino]-2-methoxy-N-(1-methylpiperidin-4-yl)benzamide.

Molecular Properties

Compound Name5-chloro-4-[[5-chloro-4-(methylamino)pyrimidin-2-yl]amino]-2-methoxy-N-(1-methylpiperidin-4-yl)benzamide
PubChem CID54755909
Molecular FormulaC19H24Cl2N6O2
Molecular Weight439.35 g/mol
Exact Mass438.13
IUPAC Name5-chloro-4-[[5-chloro-4-(methylamino)pyrimidin-2-yl]amino]-2-methoxy-N-(1-methylpiperidin-4-yl)benzamide
SMILESCNc1nc(Nc2cc(OC)c(C(=O)NC3CCN(C)CC3)cc2Cl)ncc1Cl
InChIInChI=1S/C19H24Cl2N6O2/c1-22-17-14(21)10-23-19(26-17)25-15-9-16(29-3)12(8-13(15)20)18(28)24-11-4-6-27(2)7-5-11/h8-11H,4-7H2,1-3H3,(H,24,28)(H2,22,23,25,26)
InChIKeyWEDOXXMUSWVXBX-UHFFFAOYSA-N
XLogP3.40
TPSA91.41 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.35
LogP ≤ 53.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-4-[[5-chloro-4-(methylamino)pyrimidin-2-yl]amino]-2-methoxy-N-(1-methylpiperidin-4-yl)benzamide?
The IUPAC name of 5-chloro-4-[[5-chloro-4-(methylamino)pyrimidin-2-yl]amino]-2-methoxy-N-(1-methylpiperidin-4-yl)benzamide (CID 54755909) is 5-chloro-4-[[5-chloro-4-(methylamino)pyrimidin-2-yl]amino]-2-methoxy-N-(1-methylpiperidin-4-yl)benzamide.
What is the SMILES notation for 5-chloro-4-[[5-chloro-4-(methylamino)pyrimidin-2-yl]amino]-2-methoxy-N-(1-methylpiperidin-4-yl)benzamide?
The canonical SMILES for 5-chloro-4-[[5-chloro-4-(methylamino)pyrimidin-2-yl]amino]-2-methoxy-N-(1-methylpiperidin-4-yl)benzamide is CNc1nc(Nc2cc(OC)c(C(=O)NC3CCN(C)CC3)cc2Cl)ncc1Cl.
What is the InChIKey of 5-chloro-4-[[5-chloro-4-(methylamino)pyrimidin-2-yl]amino]-2-methoxy-N-(1-methylpiperidin-4-yl)benzamide?
The InChIKey is WEDOXXMUSWVXBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24Cl2N6O2/c1-22-17-14(21)10-23-19(26-17)25-15-9-16(29-3)12(8-13(15)20)18(28)24-11-4-6-27(2)7-5-11/h8-11H,4-7H2,1-3H3,(H,24,28)(H2,22,23,25,26).
What are the key properties of 5-chloro-4-[[5-chloro-4-(methylamino)pyrimidin-2-yl]amino]-2-methoxy-N-(1-methylpiperidin-4-yl)benzamide?
5-chloro-4-[[5-chloro-4-(methylamino)pyrimidin-2-yl]amino]-2-methoxy-N-(1-methylpiperidin-4-yl)benzamide has a molecular weight of 439.35 g/mol, XLogP of 3.40, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-4-[[5-chloro-4-(methylamino)pyrimidin-2-yl]amino]-2-methoxy-N-(1-methylpiperidin-4-yl)benzamide is sourced from PubChem (CID 54755909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).