5-[5-amino-6-[3-methyl-4-[(6-methyl-3-pyridinyl)oxy]anilino]pyrimidin-4-yl]pent-2-en-4-ynylcarbamic acid

C23H22N6O3 — CID 91576927

IUPAC5-[5-amino-6-[3-methyl-4-[(6-methyl-3-pyridinyl)oxy]anilino]pyrimidin-4-yl]pent-2-en-4-ynylcarbamic acid
SMILESCc1ccc(Oc2ccc(Nc3ncnc(C#CC=CCNC(=O)O)c3N)cc2C)cn1
InChIInChI=1S/C23H22N6O3/c1-15-12-17(8-10-20(15)32-18-9-7-16(2)26-13-18)29-22-21(24)19(27-14-28-22)6-4-3-5-11-25-23(30)31/h3,5,7-10,12-14,25H,11,24H2,1-2H3,(H,30,31)(H,27,28,29)
InChIKeyYNLWQWWYMMFTFW-UHFFFAOYSA-N
MW430.47 g/mol
LogP3.78
Rot. Bonds6

About 5-[5-amino-6-[3-methyl-4-[(6-methyl-3-pyridinyl)oxy]anilino]pyrimidin-4-yl]pent-2-en-4-ynylcarbamic acid

5-[5-amino-6-[3-methyl-4-[(6-methyl-3-pyridinyl)oxy]anilino]pyrimidin-4-yl]pent-2-en-4-ynylcarbamic acid (PubChem CID 91576927) has the molecular formula C23H22N6O3 and a molecular weight of 430.47 g/mol. Its IUPAC name is 5-[5-amino-6-[3-methyl-4-[(6-methyl-3-pyridinyl)oxy]anilino]pyrimidin-4-yl]pent-2-en-4-ynylcarbamic acid.

Molecular Properties

Compound Name5-[5-amino-6-[3-methyl-4-[(6-methyl-3-pyridinyl)oxy]anilino]pyrimidin-4-yl]pent-2-en-4-ynylcarbamic acid
PubChem CID91576927
Molecular FormulaC23H22N6O3
Molecular Weight430.47 g/mol
Exact Mass430.18
IUPAC Name5-[5-amino-6-[3-methyl-4-[(6-methyl-3-pyridinyl)oxy]anilino]pyrimidin-4-yl]pent-2-en-4-ynylcarbamic acid
SMILESCc1ccc(Oc2ccc(Nc3ncnc(C#CC=CCNC(=O)O)c3N)cc2C)cn1
InChIInChI=1S/C23H22N6O3/c1-15-12-17(8-10-20(15)32-18-9-7-16(2)26-13-18)29-22-21(24)19(27-14-28-22)6-4-3-5-11-25-23(30)31/h3,5,7-10,12-14,25H,11,24H2,1-2H3,(H,30,31)(H,27,28,29)
InChIKeyYNLWQWWYMMFTFW-UHFFFAOYSA-N
XLogP3.78
TPSA135.28 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.47
LogP ≤ 53.78
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[(E)-5-[5-amino-6-[3-methyl-4-[(6-methyl-3-pyridinyl)oxy]anilino]pyrimidin-4-yl]pent-2-en-4-ynyl]carbamic acid
CID 87431112
ethyl N-[(Z)-3-[4-[3-methyl-4-[(6-methyl-3-pyridinyl)oxy]anilino]quinazolin-6-yl]prop-2-enyl]carbamate
CID 90656920
(E)-3-[4-(ethylamino)-6-[3-methyl-4-[(6-methyl-3-pyridinyl)oxy]anilino]pyrimidin-5-yl]-2-methylprop-2-enoic acid
CID 143529765
N-[[4-[[5-amino-6-[3-methyl-4-[(6-methyl-3-pyridinyl)oxy]anilino]pyrimidin-4-yl]sulfanylmethyl]phenyl]methyl]-2-methoxyacetamide
CID 143115598
6-[(E)-3-aminoprop-1-enyl]-N-[3-methyl-4-[(6-methyl-3-pyridinyl)oxy]phenyl]quinazolin-4-amine
CID 22484234
2-ethoxy-N-[3-[4-[3-methyl-4-[(6-methyl-3-pyridinyl)oxy]anilino]quinazolin-6-yl]prop-2-enyl]acetamide
CID 69115903
2-[4-[3-methyl-4-[(6-methyl-3-pyridinyl)oxy]anilino]quinazolin-6-yl]propanamide
CID 69461106
4-[3-methyl-4-[(6-methyl-3-pyridinyl)oxy]anilino]-8,9-dihydro-7H-pyrimido[4,5-b]azepine-6-carboxylic acid
CID 59484614
[4-[3-methyl-4-[(6-methyl-3-pyridinyl)oxy]anilino]quinazolin-5-yl] propanoate
CID 90891540
6-chloro-N-[3-methyl-4-[(6-methyl-3-pyridinyl)oxy]phenyl]-5-nitropyrimidin-4-amine
CID 86615745
6-chloro-5-methyl-N-[3-methyl-4-[(6-methyl-3-pyridinyl)oxy]phenyl]pyrrolo[3,2-d]pyrimidin-4-amine
CID 59453247
[3-ethyl-5-hydroxy-1-[4-[3-methyl-4-[(6-methyl-3-pyridinyl)oxy]anilino]quinazolin-6-yl]pent-1-yn-3-yl]urea
CID 22484187

Frequently Asked Questions

What is the IUPAC name of 5-[5-amino-6-[3-methyl-4-[(6-methyl-3-pyridinyl)oxy]anilino]pyrimidin-4-yl]pent-2-en-4-ynylcarbamic acid?
The IUPAC name of 5-[5-amino-6-[3-methyl-4-[(6-methyl-3-pyridinyl)oxy]anilino]pyrimidin-4-yl]pent-2-en-4-ynylcarbamic acid (CID 91576927) is 5-[5-amino-6-[3-methyl-4-[(6-methyl-3-pyridinyl)oxy]anilino]pyrimidin-4-yl]pent-2-en-4-ynylcarbamic acid.
What is the SMILES notation for 5-[5-amino-6-[3-methyl-4-[(6-methyl-3-pyridinyl)oxy]anilino]pyrimidin-4-yl]pent-2-en-4-ynylcarbamic acid?
The canonical SMILES for 5-[5-amino-6-[3-methyl-4-[(6-methyl-3-pyridinyl)oxy]anilino]pyrimidin-4-yl]pent-2-en-4-ynylcarbamic acid is Cc1ccc(Oc2ccc(Nc3ncnc(C#CC=CCNC(=O)O)c3N)cc2C)cn1.
What is the InChIKey of 5-[5-amino-6-[3-methyl-4-[(6-methyl-3-pyridinyl)oxy]anilino]pyrimidin-4-yl]pent-2-en-4-ynylcarbamic acid?
The InChIKey is YNLWQWWYMMFTFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N6O3/c1-15-12-17(8-10-20(15)32-18-9-7-16(2)26-13-18)29-22-21(24)19(27-14-28-22)6-4-3-5-11-25-23(30)31/h3,5,7-10,12-14,25H,11,24H2,1-2H3,(H,30,31)(H,27,28,29).
What are the key properties of 5-[5-amino-6-[3-methyl-4-[(6-methyl-3-pyridinyl)oxy]anilino]pyrimidin-4-yl]pent-2-en-4-ynylcarbamic acid?
5-[5-amino-6-[3-methyl-4-[(6-methyl-3-pyridinyl)oxy]anilino]pyrimidin-4-yl]pent-2-en-4-ynylcarbamic acid has a molecular weight of 430.47 g/mol, XLogP of 3.78, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-amino-6-[3-methyl-4-[(6-methyl-3-pyridinyl)oxy]anilino]pyrimidin-4-yl]pent-2-en-4-ynylcarbamic acid is sourced from PubChem (CID 91576927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).