N-[3-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]pyrimidin-5-yl]prop-2-ynyl]prop-2-enamide

C22H18ClN5O2 — CID 57342206

IUPACN-[3-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]pyrimidin-5-yl]prop-2-ynyl]prop-2-enamide
SMILESC=CC(=O)NCC#Cc1cncnc1Nc1ccc(OCc2ccccn2)c(Cl)c1
InChIInChI=1S/C22H18ClN5O2/c1-2-21(29)26-11-5-6-16-13-24-15-27-22(16)28-17-8-9-20(19(23)12-17)30-14-18-7-3-4-10-25-18/h2-4,7-10,12-13,15H,1,11,14H2,(H,26,29)(H,24,27,28)
InChIKeyCFRWEWLWQZYFGJ-UHFFFAOYSA-N
MW419.87 g/mol
LogP3.50
Rot. Bonds7

About N-[3-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]pyrimidin-5-yl]prop-2-ynyl]prop-2-enamide

N-[3-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]pyrimidin-5-yl]prop-2-ynyl]prop-2-enamide (PubChem CID 57342206) has the molecular formula C22H18ClN5O2 and a molecular weight of 419.87 g/mol. Its IUPAC name is N-[3-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]pyrimidin-5-yl]prop-2-ynyl]prop-2-enamide.

Molecular Properties

Compound NameN-[3-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]pyrimidin-5-yl]prop-2-ynyl]prop-2-enamide
PubChem CID57342206
Molecular FormulaC22H18ClN5O2
Molecular Weight419.87 g/mol
Exact Mass419.11
IUPAC NameN-[3-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]pyrimidin-5-yl]prop-2-ynyl]prop-2-enamide
SMILESC=CC(=O)NCC#Cc1cncnc1Nc1ccc(OCc2ccccn2)c(Cl)c1
InChIInChI=1S/C22H18ClN5O2/c1-2-21(29)26-11-5-6-16-13-24-15-27-22(16)28-17-8-9-20(19(23)12-17)30-14-18-7-3-4-10-25-18/h2-4,7-10,12-13,15H,1,11,14H2,(H,26,29)(H,24,27,28)
InChIKeyCFRWEWLWQZYFGJ-UHFFFAOYSA-N
XLogP3.50
TPSA89.03 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.87
LogP ≤ 53.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[3-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]pyrimidin-5-yl]prop-2-ynyl]prop-2-enamide?
The IUPAC name of N-[3-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]pyrimidin-5-yl]prop-2-ynyl]prop-2-enamide (CID 57342206) is N-[3-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]pyrimidin-5-yl]prop-2-ynyl]prop-2-enamide.
What is the SMILES notation for N-[3-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]pyrimidin-5-yl]prop-2-ynyl]prop-2-enamide?
The canonical SMILES for N-[3-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]pyrimidin-5-yl]prop-2-ynyl]prop-2-enamide is C=CC(=O)NCC#Cc1cncnc1Nc1ccc(OCc2ccccn2)c(Cl)c1.
What is the InChIKey of N-[3-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]pyrimidin-5-yl]prop-2-ynyl]prop-2-enamide?
The InChIKey is CFRWEWLWQZYFGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18ClN5O2/c1-2-21(29)26-11-5-6-16-13-24-15-27-22(16)28-17-8-9-20(19(23)12-17)30-14-18-7-3-4-10-25-18/h2-4,7-10,12-13,15H,1,11,14H2,(H,26,29)(H,24,27,28).
What are the key properties of N-[3-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]pyrimidin-5-yl]prop-2-ynyl]prop-2-enamide?
N-[3-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]pyrimidin-5-yl]prop-2-ynyl]prop-2-enamide has a molecular weight of 419.87 g/mol, XLogP of 3.50, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]pyrimidin-5-yl]prop-2-ynyl]prop-2-enamide is sourced from PubChem (CID 57342206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).