N-[2-[[4-[3-chloro-4-(cyclopropylcarbamoylamino)phenoxy]-2-pyridinyl]amino]-3-methoxyphenyl]prop-2-enamide

C25H24ClN5O4 — CID 144831809

IUPACN-[2-[[4-[3-chloro-4-(cyclopropylcarbamoylamino)phenoxy]-2-pyridinyl]amino]-3-methoxyphenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cccc(OC)c1Nc1cc(Oc2ccc(NC(=O)NC3CC3)c(Cl)c2)ccn1
InChIInChI=1S/C25H24ClN5O4/c1-3-23(32)29-20-5-4-6-21(34-2)24(20)31-22-14-17(11-12-27-22)35-16-9-10-19(18(26)13-16)30-25(33)28-15-7-8-15/h3-6,9-15H,1,7-8H2,2H3,(H,27,31)(H,29,32)(H2,28,30,33)
InChIKeyYXNBJKVHPQDXKF-UHFFFAOYSA-N
MW493.95 g/mol
LogP5.69
Rot. Bonds9

About N-[2-[[4-[3-chloro-4-(cyclopropylcarbamoylamino)phenoxy]-2-pyridinyl]amino]-3-methoxyphenyl]prop-2-enamide

N-[2-[[4-[3-chloro-4-(cyclopropylcarbamoylamino)phenoxy]-2-pyridinyl]amino]-3-methoxyphenyl]prop-2-enamide (PubChem CID 144831809) has the molecular formula C25H24ClN5O4 and a molecular weight of 493.95 g/mol. Its IUPAC name is N-[2-[[4-[3-chloro-4-(cyclopropylcarbamoylamino)phenoxy]-2-pyridinyl]amino]-3-methoxyphenyl]prop-2-enamide.

Molecular Properties

Compound NameN-[2-[[4-[3-chloro-4-(cyclopropylcarbamoylamino)phenoxy]-2-pyridinyl]amino]-3-methoxyphenyl]prop-2-enamide
PubChem CID144831809
Molecular FormulaC25H24ClN5O4
Molecular Weight493.95 g/mol
Exact Mass493.15
IUPAC NameN-[2-[[4-[3-chloro-4-(cyclopropylcarbamoylamino)phenoxy]-2-pyridinyl]amino]-3-methoxyphenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cccc(OC)c1Nc1cc(Oc2ccc(NC(=O)NC3CC3)c(Cl)c2)ccn1
InChIInChI=1S/C25H24ClN5O4/c1-3-23(32)29-20-5-4-6-21(34-2)24(20)31-22-14-17(11-12-27-22)35-16-9-10-19(18(26)13-16)30-25(33)28-15-7-8-15/h3-6,9-15H,1,7-8H2,2H3,(H,27,31)(H,29,32)(H2,28,30,33)
InChIKeyYXNBJKVHPQDXKF-UHFFFAOYSA-N
XLogP5.69
TPSA113.61 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.95
LogP ≤ 55.69
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze N-[2-[[4-[3-chloro-4-(cyclopropylcarbamoylamino)phenoxy]-2-pyridinyl]amino]-3-methoxyphenyl]prop-2-enamide with MolForge

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Related Compounds

N-[2-[[4-[3-chloro-4-[[2-(cyclopropylamino)acetyl]amino]phenoxy]-3,6-dihydro-2H-azepin-2-yl]amino]-3-methoxyphenyl]prop-2-enamide
CID 123463713
1-[2-chloro-4-[7-methoxy-6-(1-prop-2-enoylpiperidin-4-yl)quinolin-4-yl]oxyphenyl]-3-cyclopropylurea
CID 156540249
4-[3-chloro-4-(cyclopropylcarbamoylamino)phenoxy]-N,7-dimethoxyquinoline-6-carboxamide
CID 10049743
2-[4-[3-chloro-4-(cyclopropylcarbamoylamino)phenoxy]-7-methoxyquinolin-6-yl]acetamide
CID 140941284
4-[3-chloro-4-(cyclopropylcarbamoylamino)phenoxy]-7-methoxy-N-pyridin-4-ylquinoline-6-carboxamide
CID 22936873
4-[3-chloro-4-(cyclopropylcarbamoylamino)phenoxy]-7-methoxy-N-(2-methoxyethyl)quinoline-6-carboxamide
CID 11540329
4-[3-chloro-4-(cyclopropylcarbamoylamino)phenoxy]-N-(3-hydroxypropyl)-7-methoxyquinoline-6-carboxamide
CID 22936850
4-[3-chloro-4-(cyclopropylcarbamoylamino)phenoxy]-7-(2-methoxyethoxy)quinoline-6-carboxylic acid
CID 58931191
1-[2-chloro-4-(6-formyl-7-methoxyquinolin-4-yl)oxyphenyl]-3-cyclopropylthiourea
CID 145166585
4-[3-chloro-4-(cyclopropylcarbamoylamino)phenoxy]-N-ethyl-7-(2-methoxyethoxy)quinoline-6-carboxamide
CID 22936717
1-(2-chloro-3-methoxyphenyl)-3-(oxan-4-yl)urea
CID 72902026
1-[2-chloro-4-[7-phenylmethoxy-6-(1-prop-2-enoyl-3,6-dihydro-2H-pyridin-4-yl)quinolin-4-yl]oxyphenyl]-3-cyclopropylurea
CID 156558865

Frequently Asked Questions

What is the IUPAC name of N-[2-[[4-[3-chloro-4-(cyclopropylcarbamoylamino)phenoxy]-2-pyridinyl]amino]-3-methoxyphenyl]prop-2-enamide?
The IUPAC name of N-[2-[[4-[3-chloro-4-(cyclopropylcarbamoylamino)phenoxy]-2-pyridinyl]amino]-3-methoxyphenyl]prop-2-enamide (CID 144831809) is N-[2-[[4-[3-chloro-4-(cyclopropylcarbamoylamino)phenoxy]-2-pyridinyl]amino]-3-methoxyphenyl]prop-2-enamide.
What is the SMILES notation for N-[2-[[4-[3-chloro-4-(cyclopropylcarbamoylamino)phenoxy]-2-pyridinyl]amino]-3-methoxyphenyl]prop-2-enamide?
The canonical SMILES for N-[2-[[4-[3-chloro-4-(cyclopropylcarbamoylamino)phenoxy]-2-pyridinyl]amino]-3-methoxyphenyl]prop-2-enamide is C=CC(=O)Nc1cccc(OC)c1Nc1cc(Oc2ccc(NC(=O)NC3CC3)c(Cl)c2)ccn1.
What is the InChIKey of N-[2-[[4-[3-chloro-4-(cyclopropylcarbamoylamino)phenoxy]-2-pyridinyl]amino]-3-methoxyphenyl]prop-2-enamide?
The InChIKey is YXNBJKVHPQDXKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24ClN5O4/c1-3-23(32)29-20-5-4-6-21(34-2)24(20)31-22-14-17(11-12-27-22)35-16-9-10-19(18(26)13-16)30-25(33)28-15-7-8-15/h3-6,9-15H,1,7-8H2,2H3,(H,27,31)(H,29,32)(H2,28,30,33).
What are the key properties of N-[2-[[4-[3-chloro-4-(cyclopropylcarbamoylamino)phenoxy]-2-pyridinyl]amino]-3-methoxyphenyl]prop-2-enamide?
N-[2-[[4-[3-chloro-4-(cyclopropylcarbamoylamino)phenoxy]-2-pyridinyl]amino]-3-methoxyphenyl]prop-2-enamide has a molecular weight of 493.95 g/mol, XLogP of 5.69, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[4-[3-chloro-4-(cyclopropylcarbamoylamino)phenoxy]-2-pyridinyl]amino]-3-methoxyphenyl]prop-2-enamide is sourced from PubChem (CID 144831809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).