4-[[5-chloro-4-[3-(prop-2-enoylamino)phenoxy]pyrimidin-2-yl]amino]-N-(1-methylpiperidin-4-yl)benzamide

C26H27ClN6O3 — CID 53325424

IUPAC4-[[5-chloro-4-[3-(prop-2-enoylamino)phenoxy]pyrimidin-2-yl]amino]-N-(1-methylpiperidin-4-yl)benzamide
SMILESC=CC(=O)Nc1cccc(Oc2nc(Nc3ccc(C(=O)NC4CCN(C)CC4)cc3)ncc2Cl)c1
InChIInChI=1S/C26H27ClN6O3/c1-3-23(34)29-20-5-4-6-21(15-20)36-25-22(27)16-28-26(32-25)31-18-9-7-17(8-10-18)24(35)30-19-11-13-33(2)14-12-19/h3-10,15-16,19H,1,11-14H2,2H3,(H,29,34)(H,30,35)(H,28,31,32)
InChIKeyPBASYWQZSPYOHZ-UHFFFAOYSA-N
MW506.99 g/mol
LogP4.61
Rot. Bonds8

About 4-[[5-chloro-4-[3-(prop-2-enoylamino)phenoxy]pyrimidin-2-yl]amino]-N-(1-methylpiperidin-4-yl)benzamide

4-[[5-chloro-4-[3-(prop-2-enoylamino)phenoxy]pyrimidin-2-yl]amino]-N-(1-methylpiperidin-4-yl)benzamide (PubChem CID 53325424) has the molecular formula C26H27ClN6O3 and a molecular weight of 506.99 g/mol. Its IUPAC name is 4-[[5-chloro-4-[3-(prop-2-enoylamino)phenoxy]pyrimidin-2-yl]amino]-N-(1-methylpiperidin-4-yl)benzamide.

Molecular Properties

Compound Name4-[[5-chloro-4-[3-(prop-2-enoylamino)phenoxy]pyrimidin-2-yl]amino]-N-(1-methylpiperidin-4-yl)benzamide
PubChem CID53325424
Molecular FormulaC26H27ClN6O3
Molecular Weight506.99 g/mol
Exact Mass506.18
IUPAC Name4-[[5-chloro-4-[3-(prop-2-enoylamino)phenoxy]pyrimidin-2-yl]amino]-N-(1-methylpiperidin-4-yl)benzamide
SMILESC=CC(=O)Nc1cccc(Oc2nc(Nc3ccc(C(=O)NC4CCN(C)CC4)cc3)ncc2Cl)c1
InChIInChI=1S/C26H27ClN6O3/c1-3-23(34)29-20-5-4-6-21(15-20)36-25-22(27)16-28-26(32-25)31-18-9-7-17(8-10-18)24(35)30-19-11-13-33(2)14-12-19/h3-10,15-16,19H,1,11-14H2,2H3,(H,29,34)(H,30,35)(H,28,31,32)
InChIKeyPBASYWQZSPYOHZ-UHFFFAOYSA-N
XLogP4.61
TPSA108.48 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.99
LogP ≤ 54.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[[5-chloro-4-[3-(prop-2-enoylamino)phenoxy]pyrimidin-2-yl]amino]-N-(1-methylpiperidin-4-yl)benzamide?
The IUPAC name of 4-[[5-chloro-4-[3-(prop-2-enoylamino)phenoxy]pyrimidin-2-yl]amino]-N-(1-methylpiperidin-4-yl)benzamide (CID 53325424) is 4-[[5-chloro-4-[3-(prop-2-enoylamino)phenoxy]pyrimidin-2-yl]amino]-N-(1-methylpiperidin-4-yl)benzamide.
What is the SMILES notation for 4-[[5-chloro-4-[3-(prop-2-enoylamino)phenoxy]pyrimidin-2-yl]amino]-N-(1-methylpiperidin-4-yl)benzamide?
The canonical SMILES for 4-[[5-chloro-4-[3-(prop-2-enoylamino)phenoxy]pyrimidin-2-yl]amino]-N-(1-methylpiperidin-4-yl)benzamide is C=CC(=O)Nc1cccc(Oc2nc(Nc3ccc(C(=O)NC4CCN(C)CC4)cc3)ncc2Cl)c1.
What is the InChIKey of 4-[[5-chloro-4-[3-(prop-2-enoylamino)phenoxy]pyrimidin-2-yl]amino]-N-(1-methylpiperidin-4-yl)benzamide?
The InChIKey is PBASYWQZSPYOHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27ClN6O3/c1-3-23(34)29-20-5-4-6-21(15-20)36-25-22(27)16-28-26(32-25)31-18-9-7-17(8-10-18)24(35)30-19-11-13-33(2)14-12-19/h3-10,15-16,19H,1,11-14H2,2H3,(H,29,34)(H,30,35)(H,28,31,32).
What are the key properties of 4-[[5-chloro-4-[3-(prop-2-enoylamino)phenoxy]pyrimidin-2-yl]amino]-N-(1-methylpiperidin-4-yl)benzamide?
4-[[5-chloro-4-[3-(prop-2-enoylamino)phenoxy]pyrimidin-2-yl]amino]-N-(1-methylpiperidin-4-yl)benzamide has a molecular weight of 506.99 g/mol, XLogP of 4.61, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-chloro-4-[3-(prop-2-enoylamino)phenoxy]pyrimidin-2-yl]amino]-N-(1-methylpiperidin-4-yl)benzamide is sourced from PubChem (CID 53325424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).